Information card for entry 4031911

Structure parameters

• Formula: C21 H17 Cl2 N O
• Calculated formula: C21 H17 Cl2 N O
• SMILES: Oc1c(c2c(cc1)cccc2)c1c(N)ccc2ccccc12.ClCCl
• Title of publication: Gram Scale Conversion of R-BINAM to R-NOBIN.
• Authors of publication: Patel, Darshan C.; Breitbach, Zachary S.; Woods, Ross M.; Lim, Yeeun; Wang, Andy; Jr, Frank W Foss; Armstrong, Daniel W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1295 - 1299
• a: 9.0085 ± 0.0005 Å
• b: 11.9601 ± 0.0007 Å
• c: 16.9214 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.15 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No