Information card for entry 7153801

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: c1cccc2c1O[C@H](C1=C([C@@H](C(=O)OC)N([C@H]21)C)c1ccccc1)C.c1cccc2c1O[C@@H](C1=C([C@H](C(=O)OC)N([C@@H]21)C)c1ccccc1)C
• Title of publication: Utilization of whole cell mediated deracemization in a chemoenzymatic synthesis of enantiomerically enriched polycyclic chromeno[4,3-b] pyrrolidines.
• Authors of publication: Saravanan, Thangavelu; Jana, Sushital; Chadha, Anju
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 26
• Pages of publication: 4682 - 4690
• a: 10.7869 ± 0.0004 Å
• b: 21.5015 ± 0.0008 Å
• c: 8.1152 ± 0.0005 Å
• α: 90°
• β: 110.098 ± 0.001°
• γ: 90°
• Cell volume: 1767.58 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No