Information card for entry 2233547

Structure parameters

• Chemical name: (3-Chlorophenyl){2-ethoxy-5-[(<i>Z</i>)-hydroxy(phenyl)methylidene]cyclopenta- 1,3-dien-1-yl}methanone
• Formula: C21 H17 Cl O3
• Calculated formula: C21 H17 Cl O3
• SMILES: Clc1cc(C(=O)C2/C(=C(O)/c3ccccc3)CC=C2OCC)ccc1
• Title of publication: (3-Chlorophenyl){2-ethoxy-5-[(<i>Z</i>)-hydroxy(phenyl)methylidene]cyclopenta-1,3-dien-1-yl}methanone
• Authors of publication: Tinţaş, Mihaela-Liliana; Varga, Richard A.; Grosu, Ion; Bogdan, Elena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o310 - o311
• a: 8.1369 ± 0.0016 Å
• b: 27.737 ± 0.006 Å
• c: 7.6709 ± 0.0015 Å
• α: 90°
• β: 98.51 ± 0.03°
• γ: 90°
• Cell volume: 1712.2 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes