Information card for entry 7150771

Structure parameters

• Formula: C28 H35 N O4
• Calculated formula: C28 H35 N O4
• SMILES: N1(CCCCC1)[C@@H]1[C@H]2C[C@H]3[C@]4(Oc5c(C(=O)[C@@H]14)cccc5)[C@](OC3(C)C)(C2=O)CC=C(C)C.N1(CCCCC1)[C@H]1[C@@H]2C[C@@H]3[C@@]4(Oc5c(C(=O)[C@H]14)cccc5)[C@@](OC3(C)C)(C2=O)CC=C(C)C
• Title of publication: Evaluation of the pharmacophoric motif of the caged Garcinia xanthones
• Authors of publication: Chantarasriwong, Oraphin; Cho, Woo Cheal; Batova, Ayse; Chavasiri, Warinthorn; Moore, Curtis; Rheingold, Arnold L.; Theodorakis, Emmanuel A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 4886 - 4894
• a: 9.8106 ± 0.0007 Å
• b: 10.1395 ± 0.0008 Å
• c: 12.1918 ± 0.0009 Å
• α: 106.477 ± 0.001°
• β: 93.962 ± 0.001°
• γ: 92.828 ± 0.001°
• Cell volume: 1157.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No