Information card for entry 2017220

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-7-(4-methylbenzyl)-1-phenyl-6,7-dihydro- 1<i>H</i>,4<i>H</i>-pyrazolo[3,4-<i>d</i>][1,3]oxazine
• Formula: C23 H27 N3 O
• Calculated formula: C23 H27 N3 O
• SMILES: n1(nc(c2COCN(c12)Cc1ccc(cc1)C)C(C)(C)C)c1ccccc1
• Title of publication: Eight 7-benzyl-3-<i>tert</i>-butyl-1-phenylpyrazolo[3,4-<i>d</i>]oxazines, encompassing structures containing no intermolecular hydrogen bonds, and hydrogen-bonded structures in one, two or three dimensions
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o423 - o430
• a: 8.95 ± 0.0007 Å
• b: 11.2146 ± 0.001 Å
• c: 10.0768 ± 0.0009 Å
• α: 90°
• β: 107.572 ± 0.005°
• γ: 90°
• Cell volume: 964.22 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes