Information card for entry 7157509

Structure parameters

• Formula: C27 H30 Cl N3 O2
• Calculated formula: C27 H30 Cl N3 O2
• SMILES: Clc1ccc(NC(=O)NC(=N\c2c(cccc2C(C)C)C(C)C)/c2ccc(OC)cc2)cc1
• Title of publication: Calcium mediated efficient synthesis of N-arylamidines from organic nitriles and amines.
• Authors of publication: Banerjee, Indrani; Sagar, Shweta; Panda, Tarun K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 4231 - 4237
• a: 18.7816 ± 0.0014 Å
• b: 29.0379 ± 0.0017 Å
• c: 19.9928 ± 0.0015 Å
• α: 90°
• β: 115.493 ± 0.0014°
• γ: 90°
• Cell volume: 9842 ± 1.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No