Information card for entry 7154970

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: C1(=O)C(=C(/C(=N/c2c(cccc2)C(=O)C)C=C1)C(=O)C)N
• Title of publication: An efficient synthesis of iminoquinones by a chemoselective domino ortho-hydroxylation/oxidation/imidation sequence of 2-aminoaryl ketones.
• Authors of publication: Chandrasekar, Selvaraj; Sekar, Govidasamy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3053 - 3060
• a: 7.9893 ± 0.0003 Å
• b: 8.2086 ± 0.0003 Å
• c: 11.504 ± 0.0004 Å
• α: 106.669 ± 0.0018°
• β: 104.715 ± 0.0017°
• γ: 96.4618 ± 0.0019°
• Cell volume: 684.9 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No