Information card for entry 2210033

Structure parameters

• Common name: Methyl 12-bromo-13,14-(2,1,3)-thiadiazolyl-deisopropyldehydroabietate
• Chemical name: Methyl 12-bromo-13,14-(thiodiimino)deisopropyldehydroabietate
• Formula: C18 H21 Br N2 O2 S
• Calculated formula: C18 H21 Br N2 O2 S
• SMILES: Brc1c2nsnc2c2CC[C@H]3[C@@](CCC[C@@]3(c2c1)C)(C(=O)OC)C
• Title of publication: Methyl 12-bromo-13,14-(thiodinitrilo)deisopropyldehydroabietate
• Authors of publication: Lin, Ning; Wang, Heng-Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3426 - o3427
• a: 20.847 ± 0.002 Å
• b: 12.18 ± 0.001 Å
• c: 7.1222 ± 0.0007 Å
• α: 90°
• β: 101.738 ± 0.002°
• γ: 90°
• Cell volume: 1770.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes