Information card for entry 2206941

Structure parameters

• Chemical name: Methyl 4-(3-amino-2,4-dicyano-5,6,7,8-tetrahydronaphthalen-1-yl)benzoate
• Formula: C20 H17 N3 O2
• Calculated formula: C20 H17 N3 O2
• SMILES: O(C)C(=O)c1ccc(cc1)c1c(C#N)c(N)c(C#N)c2CCCCc12
• Title of publication: Methyl 4-(3-amino-2,4-dicyano-5,6,7,8-tetrahydronaphthalen-1-yl)benzoate
• Authors of publication: Sun-Liang Cui; Feng-Yan Zhou; Xu-Feng Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3198 - o3199
• a: 7.9614 ± 0.0004 Å
• b: 22.054 ± 0.001 Å
• c: 10.1707 ± 0.0006 Å
• α: 90°
• β: 101.747 ± 0.002°
• γ: 90°
• Cell volume: 1748.38 ± 0.16 ų
• Cell temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes