Information card for entry 7153802

Structure parameters

• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: c1cc2c(cc1)c1c(C(C)O2)c(c(C(=O)OC)n1C)c1ccccc1
• 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: 8.0279 ± 0.0007 Å
• b: 10.048 ± 0.0008 Å
• c: 11.5774 ± 0.0009 Å
• α: 111.22 ± 0.003°
• β: 99.322 ± 0.003°
• γ: 101.074 ± 0.003°
• Cell volume: 826.55 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No