Information card for entry 2229760

Structure parameters

• Common name: 2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabietyl]-1,3,4- thiadiazol-2-yl}benzamide
• Chemical name: 2-Chloro-<i>N</i>-{5-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a- dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-1,3,4- thiadiazol-2-yl}benzamide
• Formula: C28 H32 Cl N3 O S
• Calculated formula: C28 H32 Cl N3 O S
• SMILES: O=C(c1ccccc1Cl)Nc1nnc(s1)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
• Title of publication: 2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabiet-4-yl]-1,3,4-thiadiazol-2-yl}benzamide
• Authors of publication: Mo, Qijin; Duan, Wengui; Ma, Xianli; Huang, Jianxin; Ma, Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o816 - o817
• a: 7.9707 ± 0.0016 Å
• b: 31.874 ± 0.006 Å
• c: 10.863 ± 0.002 Å
• α: 90°
• β: 107.24 ± 0.03°
• γ: 90°
• Cell volume: 2635.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes