Information card for entry 2227671

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-6-isopropyl-5,6-dihydro-4<i>H</i>- pyrrolo[3,4-<i>c</i>]isoxazole
• Formula: C14 H15 Cl N2 O
• Calculated formula: C14 H15 Cl N2 O
• SMILES: Clc1ccc(N2Cc3conc3C2C(C)C)cc1
• Title of publication: 5-(4-Chlorophenyl)-6-isopropyl-5,6-dihydro-4<i>H</i>-pyrrolo[3,4-<i>c</i>]isoxazole
• Authors of publication: Ha, Kwang; Lim, Hyun Sub; Kim, Hyung Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2483
• a: 15.0037 ± 0.0009 Å
• b: 6.2364 ± 0.0004 Å
• c: 15.5801 ± 0.0009 Å
• α: 90°
• β: 117.238 ± 0.001°
• γ: 90°
• Cell volume: 1296.16 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes