Information card for entry 2237128

Structure parameters

• Chemical name: <i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide monohydrate
• Formula: C26 H26 Br N O6
• Calculated formula: C26 H26 Br N O6
• SMILES: Brc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@@]3(O)[C@H](NC=O)C[C@@H]2c2ccccc2)cc1.O.Brc1ccc([C@]23Oc4c(c(OC)cc(OC)c4)[C@]3(O)[C@@H](NC=O)C[C@H]2c2ccccc2)cc1.O
• Title of publication: <i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide monohydrate
• Authors of publication: Aubert, Emmanuel; Thuaud, Frédéric; Ribeiro, Nigel; Désaubry, Laurent; Espinosa, Enrique
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o52 - o53
• a: 8.5941 ± 0.0002 Å
• b: 12.1107 ± 0.0004 Å
• c: 12.6642 ± 0.0003 Å
• α: 70.537 ± 0.002°
• β: 73.495 ± 0.002°
• γ: 73.898 ± 0.002°
• Cell volume: 1166.98 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes