Information card for entry 7224035

Structure parameters

• Formula: C17 H14 Cl N5 O2
• Calculated formula: C17 H14 Cl N5 O2
• SMILES: Clc1cc2C3(C(=O)N(c2cc1)CC)C(=C(Oc1n[nH]c(c31)C)N)C#N
• Title of publication: Bovine Serum Albumin catalyzed one-pot, three-component synthesis of dihydropyrano[2,3-c]pyrazole derivatives in aqueous ethanol
• Authors of publication: Dalal, Kiran Sharad; Tayade, Yogesh Ashok; Wagh, Yogesh Baburao; Trivedi, Darshak R.; Dalal, Dipak Sharadrao; Chaudhari, Bhushan Liladhar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.4863 ± 0.0004 Å
• b: 10.0369 ± 0.0005 Å
• c: 10.8206 ± 0.0005 Å
• α: 87.988 ± 0.003°
• β: 78.876 ± 0.003°
• γ: 66.293 ± 0.003°
• Cell volume: 827.1 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2616
• Weighted residual factors for all reflections included in the refinement: 0.2722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No