Information card for entry 2002985

Structure parameters

• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O1[C@H](C(=O)N(C[C@@H]2CCCC[C@@H]12)C(=O)Nc1ccccc1)C.O1[C@@H](C(=O)N(C[C@H]2CCCC[C@H]12)C(=O)Nc1ccccc1)C
• Title of publication: Topological Description of Pseudosymmetries in <i>trans</i>-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[<i>f</i>][1,4]oxazepin-3-one and Other Structures which Crystallize in Space Group <i>P</i>-1 with <i>Z</i> = 8
• Authors of publication: Kálmán, A.; Argay, Gy.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 877 - 888
• a: 10.5 ± 0.004 Å
• b: 11.617 ± 0.003 Å
• c: 28.622 ± 0.003 Å
• α: 83.15 ± 0.02°
• β: 83.41 ± 0.02°
• γ: 68.48 ± 0.02°
• Cell volume: 3215.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1631
• Weighted residual factors for significantly intense reflections: 0.1137
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 0.978
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No