Information card for entry 2207887

Structure parameters

• Common name: 7-Acetyl-12-methoxy horminone
• Chemical name: 7-acetyl-12-methoxyabiet-8,12-diene-11,14-dione
• Formula: C23 H32 O5
• Calculated formula: C23 H32 O5
• SMILES: O=C1C(=C(C(=O)C2=C1[C@]1(CCCC([C@@H]1C[C@H]2OC(=O)C)(C)C)C)C(C)C)OC
• Title of publication: 7-Acetyl-12-methoxyhorminone from Jamaican <i>Hyptis verticillata</i> (Labiatae)
• Authors of publication: Bakir, Mohammed; Biggs, Duanne A. C.; Alan Lough; Mulder, Willem H.; William Reynolds; Porter, Roy B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o306 - o308
• a: 6.0049 ± 0.0004 Å
• b: 14.6876 ± 0.0005 Å
• c: 11.8412 ± 0.0007 Å
• α: 90°
• β: 99.19 ± 0.002°
• γ: 90°
• Cell volume: 1030.96 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes