Information card for entry 2226032

Structure parameters

• Common name: Methyl 12-bromodehydroabietate
• Chemical name: (1<i>R</i>)-methyl 6-bromo-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a- octahydrophenanthrene-1-carboxylate
• Formula: C21 H29 Br O2
• Calculated formula: C21 H29 Br O2
• SMILES: Brc1cc2c(CC[C@H]3[C@@](CCC[C@]23C)(C(=O)OC)C)cc1C(C)C
• Title of publication: Methyl 12-bromodehydroabietate
• Authors of publication: Gao, Hong; Song, Zhan-Qian; Shang, Shi-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1207
• a: 13.888 ± 0.003 Å
• b: 6.126 ± 0.0012 Å
• c: 23.382 ± 0.005 Å
• α: 90°
• β: 103.19 ± 0.03°
• γ: 90°
• Cell volume: 1936.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes