Information card for entry 4026835

Structure parameters

• Formula: C14 H17 Cl N4 O2 S
• Calculated formula: C14 H17 Cl N4 O2 S
• SMILES: Clc1c2nc(SC)nc(N(CC)CC)c2nc(c1)C(=O)OC
• Title of publication: Regioselective Synthesis of 2,8-Disubstituted 4-Aminopyrido[3,2-d]pyrimidine-6-carboxylic Acid Methyl Ester Compounds
• Authors of publication: Gwenaelle Bouscary-Deforges; Agnes Bombrun; John Kallikat Augustine; Gérald Bernardinelli; Anna Quattropani
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 243 - 252
• a: 7.4207 ± 0.0005 Å
• b: 17.8547 ± 0.0009 Å
• c: 11.9918 ± 0.0009 Å
• α: 90°
• β: 100.761 ± 0.008°
• γ: 90°
• Cell volume: 1560.91 ± 0.18 ų
• Cell temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No