Information card for entry 2236322

Structure parameters

• Chemical name: 3-(3,4-Dichlorobenzylidene)chroman-4-one
• Formula: C16 H10 Cl2 O2
• Calculated formula: C16 H10 Cl2 O2
• SMILES: Clc1cc(/C=C/2COc3c(C2=O)cccc3)ccc1Cl
• Title of publication: 3-(3,4-Dichlorobenzylidene)chroman-4-one
• Authors of publication: Gopaul, Kaalin; Koorbanally, Neil Anthony; Shaikh, Mahidansha M.; Su, Hong; Ramjugernath, Deresh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3062
• a: 3.9224 ± 0.0003 Å
• b: 11.5175 ± 0.001 Å
• c: 28.957 ± 0.003 Å
• α: 90°
• β: 92.27 ± 0.002°
• γ: 90°
• Cell volume: 1307.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes