Information card for entry 1507642

Structure parameters

• Formula: C24 H23 Br N2 O5 S
• Calculated formula: C24 H23 Br N2 O5 S
• SMILES: Brc1cc([C@@H]2Oc3ccccc3[C@@H](NS(=O)(=O)c3c(cc(cc3C)C)C)[C@H]2N(=O)=O)ccc1
• Title of publication: Asymmetric synthesis of polysubstituted 4-amino- and 3,4-diaminochromanes with a chiral multifunctional organocatalyst.
• Authors of publication: Hou, Wenduan; Zheng, Bo; Chen, Jun; Peng, Yungui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2378 - 2381
• a: 10.4392 ± 0.0015 Å
• b: 9.92 ± 0.0014 Å
• c: 12.0446 ± 0.0017 Å
• α: 90°
• β: 112.125 ± 0.002°
• γ: 90°
• Cell volume: 1155.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No