Information card for entry 1519875

Structure parameters

• Chemical name: 3-(Chloromethyl)-1-methyl-1H-indazole
• Formula: C9 H9 Cl N2
• Calculated formula: C9 H9 Cl N2
• SMILES: c1(c2ccccc2n(C)n1)CCl
• Title of publication: 3-(Chloromethyl)-1-methyl-1H-indazole
• Authors of publication: Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 283
• a: 15.0606 ± 0.0007 Å
• b: 14.3262 ± 0.0007 Å
• c: 8.1711 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763.01 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No