Information card for entry 2211645

Structure parameters

• Common name: methyl 12-chlorodehydroabietate
• Chemical name: methyl 6-chloro-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene- 1-carboxylate
• Formula: C21 H29 Cl O2
• Calculated formula: C21 H29 Cl O2
• SMILES: Clc1cc2c(cc1C(C)C)CC[C@@H]1[C@@]2(CCC[C@@]1(C)C(=O)OC)C
• Title of publication: Methyl 12-chlorodehydroabietate
• Authors of publication: Ye Zhang; Ying-Ming Pan; Heng-Shan Wang; Qiang Wu; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5425 - o5426
• a: 13.6507 ± 0.0017 Å
• b: 6.0856 ± 0.0006 Å
• c: 23.12 ± 0.003 Å
• α: 90°
• β: 102.76 ± 0.016°
• γ: 90°
• Cell volume: 1873.2 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes