Information card for entry 7247780

Structure parameters

• Formula: C3.87 H4.13 Cl0.13 F0.13 N0.52 O0.65
• Calculated formula: C3.87097 H4.12903 Cl0.129032 F0.129032 N0.516129 O0.645161
• Title of publication: Design, synthesis and in silico evaluation of newer 1,4-dihydropyridine based amlodipine bio-isosteres as promising antihypertensive agents
• Authors of publication: Takkar, Priya; Singh, Bholey; Pani, Balaram; Kumar, Rakesh
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 34239 - 34248
• a: 9.5711 ± 0.0004 Å
• b: 37.8741 ± 0.0014 Å
• c: 7.842 ± 0.0003 Å
• α: 90°
• β: 101.89 ± 0.004°
• γ: 90°
• Cell volume: 2781.71 ± 0.19 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 6
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No