Information card for entry 2012677

Structure parameters

• Chemical name: 1-Acetyl-3'-(4-bromophenyl)-3'-chlorospiro[1H-indole-3,2'-oxetan]-2(3H)-one
• Formula: C18 H13 Br Cl N O3
• Calculated formula: C18 H13 Br Cl N O3
• SMILES: Brc1ccc([C@]2(Cl)[C@@]3(OC2)C(=O)N(c2ccccc32)C(=O)C)cc1.Brc1ccc([C@@]2(Cl)[C@]3(OC2)C(=O)N(c2ccccc32)C(=O)C)cc1
• Title of publication: 1-Acetyl-3'-(4-bromophenyl)-3'-chlorospiro[3<i>H</i>-indole-3,2'-oxetan]-2(1<i>H</i>)-one
• Authors of publication: Usman, Anwar; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Chantrapromma, Suchada; Zhang, Yan; Xu, Jian-Hua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o287 - o288
• a: 18.581 ± 0.0005 Å
• b: 12.5906 ± 0.0004 Å
• c: 7.4709 ± 0.0002 Å
• α: 90°
• β: 94.645 ± 0.001°
• γ: 90°
• Cell volume: 1742.05 ± 0.09 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes