Information card for entry 2225258

Structure parameters

• Chemical name: 2-Chloro-6,6-dimethyl-5,6-dihydroindazolo[2,3-<i>c</i>]quinazoline
• Formula: C16 H14 Cl N3
• Calculated formula: C16 H14 Cl N3
• SMILES: Clc1ccc2c(c1)c1c3ccccc3nn1C(N2)(C)C
• Title of publication: 2-Chloro-6,6-dimethyl-5,6-dihydroindazolo[2,3-<i>c</i>]quinazoline
• Authors of publication: Boechat, Núbia; dos Santos Lages, Adriana; Kover, Warner B.; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o521 - o522
• a: 9.8636 ± 0.0002 Å
• b: 10.7971 ± 0.0002 Å
• c: 13.2387 ± 0.0003 Å
• α: 93.483 ± 0.001°
• β: 100.391 ± 0.001°
• γ: 104.419 ± 0.001°
• Cell volume: 1334.81 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes