Information card for entry 8106424

Structure parameters

• Formula: C17 H21 Br N2 O
• Calculated formula: C17 H21 Br N2 O
• SMILES: Brc1ccc(NC(=O)NC23CC4CC(C3)CC(C2)C4)cc1
• Title of publication: Crystal structure of 3-(adamantan-1-yl)-1-(4-bromophenyl)urea, C17H21BrN2O
• Authors of publication: Al-Omary, Fatmah A. M.; Al-Rasheed, Lamees S.; Ghabbour, Hazem A.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 37 - 39
• a: 9.2558 ± 0.0012 Å
• b: 13.0186 ± 0.0017 Å
• c: 13.4684 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1622.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No