Information card for entry 2012522

Structure parameters

• Chemical name: Ethyl (6aRS,8RS,12bRS)-6-oxo-8-phenyl-6a,7,8,12b-tetrahydro-6H-benzo[b]- naphtho[1,2-d]pyran-6a-carboxylate
• Formula: C26 H22 O4
• Calculated formula: C26 H22 O4
• SMILES: O1C(=O)[C@@]2([C@@H](c3ccccc3[C@@H](C2)c2ccccc2)c2c1cccc2)C(=O)OCC.O1C(=O)[C@]2([C@H](c3ccccc3[C@H](C2)c2ccccc2)c2c1cccc2)C(=O)OCC
• Title of publication: Ethyl (6a<i>RS</i>,8<i>RS</i>,12b<i>RS</i>)-6-oxo-8-phenyl-6a,7,8,12b-tetrahydro-6<i>H</i>-benzo[<i>b</i>]naphtho[1,2-<i>d</i>]pyran-6a-carboxylate
• Authors of publication: Usman, Anwar; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Chantrapromma, Suchada; Zhao, Bao-Guo; Xu, Jian-Hua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o57 - o58
• a: 10.5692 ± 0.0002 Å
• b: 10.6982 ± 0.0002 Å
• c: 10.7687 ± 0.0001 Å
• α: 94.848 ± 0.001°
• β: 99.091 ± 0.001°
• γ: 119.064 ± 0.001°
• Cell volume: 1032.43 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes