Information card for entry 4124727

Structure parameters

• Chemical name: (S)-3,10-dichloro-6-(2-methoxyphenyl)-6H-benzo[5,6][1,3]oxazino[3,4-a]indole
• Formula: C22 H15 Cl2 N O2
• Calculated formula: C22 H15 Cl2 N O2
• SMILES: Clc1ccc2c(c1)O[C@H](n1c3ccc(Cl)cc3cc21)c1c(cccc1)OC
• Title of publication: Enantioselective Synthesis of Hemiaminals via Pd-Catalyzed C-N Coupling with Chiral Bisphosphine Mono-oxides.
• Authors of publication: Li, Hongming; Belyk, Kevin M.; Yin, Jingjun; Chen, Qinghao; Hyde, Alan; Ji, Yining; Oliver, Steven; Tudge, Matthew T.; Campeau, Louis-Charles; Campos, Kevin R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 43
• Pages of publication: 13728 - 13731
• a: 11.5618 ± 0.0005 Å
• b: 5.8 ± 0.0002 Å
• c: 13.3062 ± 0.0005 Å
• α: 90°
• β: 105.725 ± 0.001°
• γ: 90°
• Cell volume: 858.9 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No