Information card for entry 2008444

Structure parameters

• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: Oc1ccc2c(OC(=O)CC2c2ccc(OC)cc2)c1
• Title of publication: 7-Hydroxy-4-(4-methoxyphenyl)-3,4-dihydrocoumarin
• Authors of publication: K. Rajalakshmi; Niveta Jain; S. Deepthi; H.G. Krishnamurthy; Vasantha Pattabhi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 813 - 815
• a: 7.669 ± 0.005 Å
• b: 12.402 ± 0.008 Å
• c: 27.204 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2587 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections: 0.2033
• Weighted residual factors for significantly intense reflections: 0.1918
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No