Information card for entry 7219054

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: N1[C@@]2(C(=O)c3c(O[C@H]12)cc(OC)cc3C)c1ccccc1.N1[C@]2(C(=O)c3c(O[C@@H]12)cc(OC)cc3C)c1ccccc1
• Title of publication: Synthesis of 1a,7a-dihydro-7a-phenyl-benzopyrano[2, 3-b]azirin-7- ones via photoisomerization reaction
• Authors of publication: Wang, Qiu-Ya; zhang, zunting; zhang, xi; zhang, jin; kang, yang; peng, jufang
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.6501 ± 0.0019 Å
• b: 17.931 ± 0.004 Å
• c: 10.515 ± 0.003 Å
• α: 90°
• β: 107.674 ± 0.004°
• γ: 90°
• Cell volume: 1374.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No