Information card for entry 2101302

Structure parameters

• Formula: C9 H9 Br O3
• Calculated formula: C9 H9 Br O3
• SMILES: OC(=O)CC(c1cccc(c1)Br)O
• Title of publication: Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic acids; relations between spontaneously resolved and racemic compounds
• Authors of publication: Larsen, S.; Marthi, K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 338 - 346
• a: 15.498 ± 0.003 Å
• b: 5.7513 ± 0.0012 Å
• c: 11.298 ± 0.002 Å
• α: 90°
• β: 111.28 ± 0.014°
• γ: 90°
• Cell volume: 938.4 ± 0.3 ų
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No