Information card for entry 7226178

Structure parameters

• Formula: C20 H13 N O2
• Calculated formula: C20 H13 N O2
• SMILES: N#Cc1c(=O)oc2c(c1c1ccc(cc1)C)Cc1ccccc21
• Title of publication: A new [4 + 1]/[4 + 2]bicycliaztion strategy for accessing functionalized indeno[1,2-b]pyran-2-ones
• Authors of publication: Jiang, Bo; Fu, Rong; Qiu, Jiang-Kai; Yu, Yan; Wang, Shu-Liang; Tu, Shu-Jiang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 78
• Pages of publication: 74372
• a: 7.7305 ± 0.0008 Å
• b: 7.8246 ± 0.0008 Å
• c: 12.9282 ± 0.0012 Å
• α: 90°
• β: 102.678 ± 0.001°
• γ: 90°
• Cell volume: 762.94 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No