Information card for entry 8101409

Structure parameters

• Formula: C20 H15 N O S
• Calculated formula: C20 H15 N O S
• SMILES: S1N(C(=O)c2ccccc2c2ccccc12)Cc1ccccc1
• Title of publication: Crystal structure of N-benzyl-dibenzo[d,f]-1,2-thiazepin-3-one, C~20~H~15~NOS
• Authors of publication: Spirlet, Marie-Rose; Mohsine, Abdelaziz; Christians, Léon
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 139 - 140
• a: 8.632 ± 0.002 Å
• b: 13.73 ± 0.003 Å
• c: 14.765 ± 0.003 Å
• α: 64.83 ± 0.03°
• β: 89.54 ± 0.03°
• γ: 80.85 ± 0.03°
• Cell volume: 1560.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0884
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No