Information card for entry 2228356

Structure parameters

• Chemical name: 8-Chloro-5,5-dimethyl-5,6-dihydrotetrazolo[1,5-<i>c</i>]quinazoline
• Formula: C10 H10 Cl N5
• Calculated formula: C10 H10 Cl N5
• SMILES: Clc1ccc2c3nnnn3C(Nc2c1)(C)C
• Title of publication: 8-Chloro-5,5-dimethyl-5,6-dihydrotetrazolo[1,5-<i>c</i>]quinazoline
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Gowda, J.; Khader, A. M. A.; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3219
• a: 6.8324 ± 0.0016 Å
• b: 21.532 ± 0.005 Å
• c: 9.4337 ± 0.0016 Å
• α: 90°
• β: 130.823 ± 0.011°
• γ: 90°
• Cell volume: 1050.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0818
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes