Information card for entry 7153009

Structure parameters

• Formula: C27 H22 N2 O5
• Calculated formula: C27 H22 N2 O5
• SMILES: O=C1N(C(=O)[C@]2(O[C@]3(OC(=N[C@@]23Cc2ccccc2)c2ccccc2)OC)c2c1cccc2)C.O=C1N(C(=O)[C@@]2(O[C@@]3(OC(=N[C@]23Cc2ccccc2)c2ccccc2)OC)c2c1cccc2)C
• Title of publication: Photocycloadditions of substituted oxazoles with isoquinoline-1,3,4-trione-chemo-, regio-, diastereoselectivities and transformation of the photocycloadducts.
• Authors of publication: Huang, Cheng-Mei; Jiang, Heng; Wang, Ru-Zhi; Quah, Ching Kheng; Fun, Hoong-Kun; Zhang, Yan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 30
• Pages of publication: 5023 - 5033
• a: 7.4467 ± 0.0004 Å
• b: 12.1591 ± 0.0006 Å
• c: 12.8432 ± 0.0006 Å
• α: 84.203 ± 0.001°
• β: 76.464 ± 0.001°
• γ: 84.446 ± 0.001°
• Cell volume: 1121.59 ± 0.1 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: 0.0736
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No