Topological Description of Pseudosymmetries in trans-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[f][1, 4]oxazepin-3-one and Other Structures which Crystallize in Space Group P1̄ with Z = 8

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Abstract

The pseudosymmetries of the title compound resemble a monoclinic unit cell with space group P1121/a. However, the structure of C17H22N2O3 was determined in a triclinic unit cell [a = 10.500 (4), b = 11.617 (3), c = 28.622 (3) Å, α = 83.15 (2), β = 83.41 (4), γ = 68.48 (2)°; V = 3215 (2) Å3, Z = 8: four molecules in the asymmetric unit] by direct methods and refined on F2 values in space group P1 to final R[F2 > 2σ(F2)] = 0.0457 and wR(F2) = 0.114. The conformation of molecule M1 basically agrees with that of M4, whereas molecules M2 and M3 form a second group of conformers. M1-M2 and M4-M3 dimers are related by a pseudoscrew axis along the c axis and complemented by a pseudoglide plane located at z ≃ 1/4 or 3/4, respectively. The analysis of pseudosymmetries in the title crystal was then extended to other structures selected from 66 Cambridge Structural Database entries with P1 and Z = 8. A topological survey of the pseudosymmetries reveals a rich variety of the *21/*c pair. In the unit cells of several crystals one or two coordinates of these types of pseudosymmetries are bound to (2n - 1)1/8 values or in their vicinity. Such operators (termed secondary pseudosymmetries) are accompanied by their respective complementary symmetries with translation(s) of ca (2n - 1)1/4. Their cooperation with primary pseudosymmetries (possessing standard position and translation) and with themselves seems to shed light on the origin of symmetries in crystals. These observations are also valid for a few monoclinic crystals.

Original languageEnglish
Pages (from-to)877-888
Number of pages12
JournalActa Crystallographica Section B
Volume54
Issue number6
Publication statusPublished - Dec 1 1998

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  • Structural Biology
  • Condensed Matter Physics

Cite this

@article{6cc20b2fdc3343c59c12c4a70681adf3,
title = "Topological Description of Pseudosymmetries in trans-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[f][1, 4]oxazepin-3-one and Other Structures which Crystallize in Space Group P1̄ with Z = 8",
abstract = "The pseudosymmetries of the title compound resemble a monoclinic unit cell with space group P1121/a. However, the structure of C17H22N2O3 was determined in a triclinic unit cell [a = 10.500 (4), b = 11.617 (3), c = 28.622 (3) {\AA}, α = 83.15 (2), β = 83.41 (4), γ = 68.48 (2)°; V = 3215 (2) {\AA}3, Z = 8: four molecules in the asymmetric unit] by direct methods and refined on F2 values in space group P1 to final R[F2 > 2σ(F2)] = 0.0457 and wR(F2) = 0.114. The conformation of molecule M1 basically agrees with that of M4, whereas molecules M2 and M3 form a second group of conformers. M1-M2 and M4-M3 dimers are related by a pseudoscrew axis along the c axis and complemented by a pseudoglide plane located at z ≃ 1/4 or 3/4, respectively. The analysis of pseudosymmetries in the title crystal was then extended to other structures selected from 66 Cambridge Structural Database entries with P1 and Z = 8. A topological survey of the pseudosymmetries reveals a rich variety of the *21/*c pair. In the unit cells of several crystals one or two coordinates of these types of pseudosymmetries are bound to (2n - 1)1/8 values or in their vicinity. Such operators (termed secondary pseudosymmetries) are accompanied by their respective complementary symmetries with translation(s) of ca (2n - 1)1/4. Their cooperation with primary pseudosymmetries (possessing standard position and translation) and with themselves seems to shed light on the origin of symmetries in crystals. These observations are also valid for a few monoclinic crystals.",
author = "A. K{\'a}lm{\'a}n and G. Argay",
year = "1998",
month = "12",
day = "1",
language = "English",
volume = "54",
pages = "877--888",
journal = "Acta Crystallographica Section B: Structural Science",
issn = "0108-7681",
publisher = "International Union of Crystallography",
number = "6",

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TY - JOUR

T1 - Topological Description of Pseudosymmetries in trans-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[f][1, 4]oxazepin-3-one and Other Structures which Crystallize in Space Group P1̄ with Z = 8

AU - Kálmán, A.

AU - Argay, G.

PY - 1998/12/1

Y1 - 1998/12/1

N2 - The pseudosymmetries of the title compound resemble a monoclinic unit cell with space group P1121/a. However, the structure of C17H22N2O3 was determined in a triclinic unit cell [a = 10.500 (4), b = 11.617 (3), c = 28.622 (3) Å, α = 83.15 (2), β = 83.41 (4), γ = 68.48 (2)°; V = 3215 (2) Å3, Z = 8: four molecules in the asymmetric unit] by direct methods and refined on F2 values in space group P1 to final R[F2 > 2σ(F2)] = 0.0457 and wR(F2) = 0.114. The conformation of molecule M1 basically agrees with that of M4, whereas molecules M2 and M3 form a second group of conformers. M1-M2 and M4-M3 dimers are related by a pseudoscrew axis along the c axis and complemented by a pseudoglide plane located at z ≃ 1/4 or 3/4, respectively. The analysis of pseudosymmetries in the title crystal was then extended to other structures selected from 66 Cambridge Structural Database entries with P1 and Z = 8. A topological survey of the pseudosymmetries reveals a rich variety of the *21/*c pair. In the unit cells of several crystals one or two coordinates of these types of pseudosymmetries are bound to (2n - 1)1/8 values or in their vicinity. Such operators (termed secondary pseudosymmetries) are accompanied by their respective complementary symmetries with translation(s) of ca (2n - 1)1/4. Their cooperation with primary pseudosymmetries (possessing standard position and translation) and with themselves seems to shed light on the origin of symmetries in crystals. These observations are also valid for a few monoclinic crystals.

AB - The pseudosymmetries of the title compound resemble a monoclinic unit cell with space group P1121/a. However, the structure of C17H22N2O3 was determined in a triclinic unit cell [a = 10.500 (4), b = 11.617 (3), c = 28.622 (3) Å, α = 83.15 (2), β = 83.41 (4), γ = 68.48 (2)°; V = 3215 (2) Å3, Z = 8: four molecules in the asymmetric unit] by direct methods and refined on F2 values in space group P1 to final R[F2 > 2σ(F2)] = 0.0457 and wR(F2) = 0.114. The conformation of molecule M1 basically agrees with that of M4, whereas molecules M2 and M3 form a second group of conformers. M1-M2 and M4-M3 dimers are related by a pseudoscrew axis along the c axis and complemented by a pseudoglide plane located at z ≃ 1/4 or 3/4, respectively. The analysis of pseudosymmetries in the title crystal was then extended to other structures selected from 66 Cambridge Structural Database entries with P1 and Z = 8. A topological survey of the pseudosymmetries reveals a rich variety of the *21/*c pair. In the unit cells of several crystals one or two coordinates of these types of pseudosymmetries are bound to (2n - 1)1/8 values or in their vicinity. Such operators (termed secondary pseudosymmetries) are accompanied by their respective complementary symmetries with translation(s) of ca (2n - 1)1/4. Their cooperation with primary pseudosymmetries (possessing standard position and translation) and with themselves seems to shed light on the origin of symmetries in crystals. These observations are also valid for a few monoclinic crystals.

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