Information card for entry 1557619

Structure parameters

• Chemical name: 7-Chloro-3-(4-methylphenylsulfonyl)pyrrolo[1,2-<i>c</i>]pyrimidine
• Formula: C14 H11 Cl N2 O2 S
• Calculated formula: C14 H11 Cl N2 O2 S
• SMILES: Clc1n2c(cc(S(=O)(=O)c3ccc(cc3)C)nc2)cc1
• Title of publication: 7-Chloro-3-(4-methylphenylsulfonyl)pyrrolo[1,2-<i>c</i>]pyrimidine
• Authors of publication: Narayan, Easha; Fu, Liangfeng; Gribble, Gordon W.; Kaur, Manpreet; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• a: 7.2285 ± 0.0005 Å
• b: 7.2385 ± 0.0005 Å
• c: 13.7586 ± 0.0011 Å
• α: 102.192 ± 0.007°
• β: 99.616 ± 0.006°
• γ: 104.149 ± 0.006°
• Cell volume: 663.91 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes