Information card for entry 7204261

Structure parameters

• Formula: C14 H17 N3 O
• Calculated formula: C14 H17 N3 O
• SMILES: O=C(NC(C)(C)C)c1c(cccc1)c1n[nH]cc1
• Title of publication: Regioselective synthesis of pyrazoles via the ring cleavage of 3-substituted N-alkylated 3-hydroxyisoindolin-1-ones
• Authors of publication: Kyu-Tae Chang; Yong Hyun Choi; Seung-Ho Kim; Yong-Jin Yoon; Woo Song Lee
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 207 - 210
• a: 10.922 ± 0.002 Å
• b: 9.557 ± 0.001 Å
• c: 13.551 ± 0.003 Å
• α: 90°
• β: 113.2 ± 0.01°
• γ: 90°
• Cell volume: 1300.1 ± 0.4 ų
• Cell temperature: 123.2 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 significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No