Information card for entry 7156681

Structure parameters

• Formula: C19 H21 Br O3
• Calculated formula: C19 H21 Br O3
• Title of publication: Applications of chiral naphthyloxycyclohexanols in deracemization of α-substituted carboxylic acids by dynamic thermodynamic resolution.
• Authors of publication: Khanvilkar, Aditya N.; Samanta, Sudeep G.; Bedekar, Ashutosh V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2670 - 2683
• a: 9.6654 ± 0.0018 Å
• b: 5.3717 ± 0.0012 Å
• c: 17.065 ± 0.003 Å
• α: 90°
• β: 95.42 ± 0.018°
• γ: 90°
• Cell volume: 882 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0588
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No