Information card for entry 2215118

Structure parameters

• Chemical name: 6,7,8-Trimethoxycoumarin
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: O=c1oc2c(cc1)cc(OC)c(OC)c2OC
• Title of publication: 6,7,8-Trimethoxycoumarin from <i>Cryptocarya bracteolata</i>
• Authors of publication: Nurdin, Saidi; Mukhtar, Mat Ropi; Awang, Khalijah; Hadi, A. Hamid A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3692 - o3693
• a: 13.9688 ± 0.0006 Å
• b: 8.1164 ± 0.0004 Å
• c: 19.79 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.72 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1176
• 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