Information card for entry 2210038

Structure parameters

• Chemical name: Methyl cis-deisopropyldehydroabietate
• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: O=C(OC)[C@@]1(CCC[C@@]2([C@H]1CCc1ccccc21)C)C
• Title of publication: Methyl <i>cis</i>-deisopropyldehydroabietate
• Authors of publication: Heng-Shan Wang; Xiu-Rong Wu; Ying-Ming Pan; Ye Zhang; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3166 - o3167
• a: 8.459 ± 0.002 Å
• b: 7.4681 ± 0.0019 Å
• c: 11.701 ± 0.003 Å
• α: 90°
• β: 95.173 ± 0.005°
• γ: 90°
• Cell volume: 736.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes