Information card for entry 1544587

Structure parameters

• Chemical name: <i>N</i>-[3-Methyl-1-phenyl-1-(1<i>H</i>-tetrazol-1-yl)butan-2-yl]acetamide
• Formula: C14 H19 N5 O
• Calculated formula: C14 H19 N5 O
• SMILES: O=C(N[C@@H]([C@H](n1nnnc1)c1ccccc1)C(C)C)C.O=C(N[C@H]([C@@H](n1nnnc1)c1ccccc1)C(C)C)C
• Title of publication: <i>N</i>-[3-Methyl-1-phenyl-1-(1<i>H</i>-tetrazol-1-yl)butan-2-yl]acetamide
• Authors of publication: Geetha, Selvaraj; Yuva Priya, Muniraj Krishnaveni; Chandralekha, Kuppan; Thennarasu, Sathiah; Lakshmi, Srinivasakannan
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161810
• a: 9.7056 ± 0.0006 Å
• b: 7.7663 ± 0.0005 Å
• c: 20.262 ± 0.0009 Å
• α: 90°
• β: 93.49 ± 0.002°
• γ: 90°
• Cell volume: 1524.45 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes