Information card for entry 7130603

Structure parameters

• Formula: C27 H24 N2 O4
• Calculated formula: C27 H24 N2 O4
• SMILES: O1[C@]2(Oc3c([C@H]4N[C@H]([C@@H]([C@@H]24)c2ccccc2)C(=O)OCC)cccc3)c2c(N=C1)cccc2.O1[C@@]2(Oc3c([C@@H]4N[C@@H]([C@H]([C@H]24)c2ccccc2)C(=O)OCC)cccc3)c2c(N=C1)cccc2
• Title of publication: Cascade reaction of o-enoyl arylisocyanide and o-hydroxy aromatic aldimine: a diastereoselective access to polycyclic spirobenzoxazine chromeno[4,3-b]pyrrole derivative
• Authors of publication: Li, Jian; Xiao, Yao; Peng, Xin; Shen, Jie; Cui, Lei; Lu, Shanya; Jia, Xueshun; Li, Chunju
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.35547 ± 0.00013 Å
• b: 16.3842 ± 0.00016 Å
• c: 12.90723 ± 0.00015 Å
• α: 90°
• β: 113.063 ± 0.0014°
• γ: 90°
• Cell volume: 2209.46 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0395
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No