Information card for entry 2208014

Structure parameters

• Chemical name: (E)-3-{2-[3-(2-bromophenyl)-6a,10b-dimethyl-8- methyleneperhydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene}-4-hydroxy- 4,5-dihydrofuran-2(3H)-one
• Formula: C27 H33 Br O5
• Calculated formula: C27 H33 Br O5
• SMILES: Brc1ccccc1[C@H]1O[C@@H]2CC[C@]3([C@@H](C(=C)CC[C@@H]3[C@@]2(CO1)C)C\C=C1C(=O)OC[C@H]\1O)C
• Title of publication: 3,19-(2-Bromobenzylidene)andrographolide
• Authors of publication: Shea-Lin Ng; Sreenivasa Rao Sagineedu; Ibrahim Abdul Razak; Hoong-Kun Fun; Srinivasa Rao Jada; Johnson Stanslas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o592 - o594
• a: 7.6735 ± 0.0001 Å
• b: 11.7744 ± 0.0002 Å
• c: 26.4742 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.97 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1673
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes