Information card for entry 2229795

Structure parameters

• Chemical name: Methyl 9-diethylamino-2,2-bis(4-methoxyphenyl)-2<i>H</i>-benzo[<i>h</i>]chromene- 5-carboxylate
• Formula: C31 H29 N O5
• Calculated formula: C31 H29 N O5
• SMILES: O1C(C=Cc2c(cc3ccc(cc3c12)N(C)C)C(=O)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC
• Title of publication: Methyl 9-diethylamino-2,2-bis(4-methoxyphenyl)-2<i>H</i>-benzo[<i>h</i>]chromene-5-carboxylate
• Authors of publication: Kim, Moon-Hwan; Park, Hee-Moon; Kim, Chong-Hyeak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o980
• a: 9.8923 ± 0.0001 Å
• b: 10.9535 ± 0.0001 Å
• c: 12.172 ± 0.0002 Å
• α: 93.86 ± 0.001°
• β: 112.334 ± 0.001°
• γ: 93.484 ± 0.001°
• Cell volume: 1211.86 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes