Information card for entry 2211086

Structure parameters

• Chemical name: Dehydroabietic acid N-methyl-anilide
• Formula: C27 H35 N O
• Calculated formula: C27 H35 N O
• SMILES: N(C(=O)[C@]1(CCC[C@]2(c3ccc(C(C)C)cc3CC[C@H]12)C)C)(C)c1ccccc1
• Title of publication: Dehydroabietic acid <i>N</i>-methylanilide
• Authors of publication: Xiao-Ping Rao; Zhan-Qian Song; Benyumin Radbil; Arkadyi Radbil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5301 - o5302
• a: 10.46 ± 0.002 Å
• b: 6.72 ± 0.0013 Å
• c: 16.086 ± 0.003 Å
• α: 90°
• β: 91.3 ± 0.03°
• γ: 90°
• Cell volume: 1130.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes