Information card for entry 2019108

Structure parameters

• Chemical name: <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea
• Formula: C19 H21 N3 O4 S
• Calculated formula: C19 H21 N3 O4 S
• SMILES: N#Cc1ccc(c(c1)S(=O)(=O)NC(=O)NC(C)(C)C)Oc1ccc(cc1)C
• Title of publication: <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA~2~ receptor antagonist
• Authors of publication: Bambi-Nyanguile, Sylvie-Mireille; Mangwala Kimpende, Peter; Pirotte, Bernard; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 901 - 903
• a: 10.6408 ± 0.0005 Å
• b: 15.8571 ± 0.0004 Å
• c: 24.8678 ± 0.0009 Å
• α: 90°
• β: 93.534 ± 0.004°
• γ: 90°
• Cell volume: 4188 ± 0.3 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes