Information card for entry 2003798

Structure parameters

• Chemical name: L-(+)-α-Bromobenzeneacetic acid, (-)-Menthyl ester
• Formula: C18 H25 Br O2
• Calculated formula: C18 H25 Br O2
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](c1ccccc1)Br)C(C)C
• Title of publication: <small>L</small>-(+)-α-Bromobenzeneacetic Acid ({-})-Menthyl Ester
• Authors of publication: Kolev, T.; Preut, H.; Koniczek, L.; Bleckmann, P.; Juchnovski, I.; Mladenova, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1634 - 1636
• a: 5.522 ± 0.005 Å
• b: 19.389 ± 0.017 Å
• c: 8.208 ± 0.006 Å
• α: 90°
• β: 92.68 ± 0.07°
• γ: 90°
• Cell volume: 877.8 ± 1.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0406
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0299
• Goodness-of-fit parameter for significantly intense reflections: 0.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No