Information card for entry 8106409

Structure parameters

• Formula: C12 H8 Br Cl O2
• Calculated formula: C12 H8 Br Cl O2
• SMILES: Brc1cc(Cl)cc2c1OC1C(=C2)C(=O)CC1
• Title of publication: Crystal structure of 5-bromo-7-chloro-3,3a-dihydrocyclopenta[b]chromen-1(2H)-one, C12H8BrClO2
• Authors of publication: Lu, Min; Li, Jianqing; Ma, Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 1087 - 1088
• a: 7.325 ± 0.0006 Å
• b: 8.6187 ± 0.0006 Å
• c: 9.966 ± 0.0006 Å
• α: 107.866 ± 0.002°
• β: 102.329 ± 0.002°
• γ: 105.307 ± 0.002°
• Cell volume: 547.06 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No