Information card for entry 2205420

Structure parameters

• Chemical name: 1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop- 2-en-1-one
• Formula: C21 H22 O4
• Calculated formula: C21 H22 O4
• SMILES: O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(OC)c(c1)CC=C(C)C
• Title of publication: A polymorph of bavachalcone
• Authors of publication: K. Ravikumar; B. Sridhar; P. Aparna; J. Madhusudana Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1020 - o1022
• a: 7.5025 ± 0.0005 Å
• b: 22.508 ± 0.0015 Å
• c: 11.196 ± 0.0007 Å
• α: 90°
• β: 101.639 ± 0.001°
• γ: 90°
• Cell volume: 1851.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes