Information card for entry 2020800

Structure parameters

• Chemical name: Methyl 3a-acetyl-3-(4-bromophenyl)-4-oxo-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-furo[3,4-<i>c</i>]chromene-1-carboxylate xylene monosolvate
• Formula: C35 H31 Br O6
• Calculated formula: C35 H31 Br O6
• SMILES: Brc1ccc([C@H]2[C@]3([C@@H]([C@@](C(=O)OC)(c4ccccc4)O2)c2c(cccc2)OC3=O)C(=O)C)cc1.c1(ccc(cc1)C)C.Brc1ccc([C@@H]2[C@@]3([C@H]([C@](C(=O)OC)(c4ccccc4)O2)c2c(cccc2)OC3=O)C(=O)C)cc1.c1(ccc(cc1)C)C
• Title of publication: Three isostructural solvates of a tetrahydrofurochromenone derivative
• Authors of publication: Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan; Karthik, Govindaraju; Reddy, Basi Venkata Subba
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 407 - 413
• a: 8.2587 ± 0.0006 Å
• b: 12.7841 ± 0.0009 Å
• c: 15.6238 ± 0.0011 Å
• α: 66.446 ± 0.001°
• β: 76.634 ± 0.001°
• γ: 86.03 ± 0.001°
• Cell volume: 1470.67 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0594
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes