Information card for entry 2017662

Structure parameters

• Chemical name: (2<i>R</i>,5'<i>S</i>)-5'-benzyl-5-bromo-6-methoxyspiro[indane-2,2'- piperazine]-3',6'-dione dimethylformamide solvate
• Formula: C23 H26 Br N3 O4
• Calculated formula: C23 H26 Br N3 O4
• SMILES: Brc1cc2C[C@]3(NC(=O)[C@@H](NC3=O)Cc3ccccc3)Cc2cc1OC.O=CN(C)C
• Title of publication: A synchrotron study of (2<i>R</i>,5'<i>S</i>)-5'-benzyl-5-bromo-6-methoxyspiro[indane-2,2'-piperazine]-3',6'-dione dimethylformamide solvate
• Authors of publication: Nichol, Gary S.; Murigi, Francis N.; Mash, Eugene A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o302 - o304
• a: 6.0741 ± 0.0007 Å
• b: 13.8336 ± 0.0016 Å
• c: 26.076 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2191.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No