Information card for entry 7240674

Structure parameters

• Formula: C17 H13 N3 O2
• Calculated formula: C17 H13 N3 O2
• SMILES: O=C(OCC)/C=C/[C@@H]1[C@@H](C1(C#N)C#N)c1ccc(cc1)C#N.O=C(OCC)/C=C/[C@H]1[C@H](C1(C#N)C#N)c1ccc(cc1)C#N
• Title of publication: Construct indeno[1,2-b]oxepine or cis-cyclopropylacrylate by sulfur ylides
• Authors of publication: Chen, Qinfang; Pan, Yihao; Zhao, Dongxin; Yang, Weiran; Zheng, Jing
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 37
• Pages of publication: 21895 - 21906
• a: 26.1711 ± 0.0017 Å
• b: 10.0725 ± 0.0007 Å
• c: 11.4469 ± 0.0008 Å
• α: 90°
• β: 90.896 ± 0.005°
• γ: 90°
• Cell volume: 3017.1 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No