Information card for entry 2209616

Structure parameters

• Chemical name: N-[(3S)-3-(2,4-dichlorophenyl-4-methyl)pentanoyl]bornane-10,2-sultam
• Formula: C22 H29 Cl2 N O3 S
• Calculated formula: C22 H29 Cl2 N O3 S
• SMILES: CC1(C)[C@]23CC[C@H]1C[C@@H]2N(C(=O)C[C@@H](C(C)C)c1c(cc(cc1)Cl)Cl)S(=O)(=O)C3
• Title of publication: (+)-<i>N</i>-[(3<i>S</i>)-3-(2,4-Dichlorophenyl-4-methyl)pentanoyl]bornane-10,2-sultam
• Authors of publication: Cao, Xiu-Fang; Lu, Wen-Chang; Yu, Guang-Ao; Liu, Sheng-Hua; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3069 - o3070
• a: 7.857 ± 0.0009 Å
• b: 16.61 ± 0.0019 Å
• c: 8.9443 ± 0.001 Å
• α: 90°
• β: 97.134 ± 0.002°
• γ: 90°
• Cell volume: 1158.2 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes