Information card for entry 4027564

Structure parameters

• Formula: C25 H30 N2 O2
• Calculated formula: C25 H30 N2 O2
• SMILES: O=c1cc[nH]c2c1c(/N=C1\C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)c(cc2C)C
• Title of publication: Synthesis and Structural Investigation of an "Oxazinoquinolinespirohexadienone" That Only Exists as Its Long-Wavelength Ring-Opened Quinonimine Isomer
• Authors of publication: Benjamin J. Pollock; Christos A. Sikes; Ryan P. Ter Louw; Scott R. Hawken; Amy L. Speelman; Eugene J. Lynch; Daniel J. Stanford; Kraig A. Wheeler; Jason G. Gillmore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8689 - 8695
• a: 13.2473 ± 0.0003 Å
• b: 11.0985 ± 0.0002 Å
• c: 30.004 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4411.34 ± 0.16 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No