Information card for entry 7217072

Structure parameters

• Formula: C15 H13 Cl N4 O
• Calculated formula: C15 H13 Cl N4 O
• SMILES: Clc1cccc(c1)c1c(c[nH]c1)c1nc(nc(OC)c1)N
• Title of publication: Convenient one-pot multicomponent strategy for the synthesis of 6-pyrrolylpyrimidines
• Authors of publication: Dhanalakshmi, Pandi; Shanmugam, Sivakumar
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 56
• Pages of publication: 29493
• a: 7.5528 ± 0.0003 Å
• b: 12.8145 ± 0.0004 Å
• c: 28.2258 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2731.84 ± 0.16 ų
• Cell temperature: 112 ± 4 K
• Ambient diffraction temperature: 112 ± 4 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No