Information card for entry 4037706

Structure parameters

• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• SMILES: o1c2c(c(c(C#N)c1=O)CC)cccc2
• Title of publication: Organo Photoinduced Decarboxylative Alkylation of Coumarins with N-(Acyloxy)phthalimide.
• Authors of publication: Tripathi, Krishna N.; Belal, Md; Singh, Ravi P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.02 ± 0.005 Å
• b: 8.024 ± 0.005 Å
• c: 9.517 ± 0.005 Å
• α: 74.721 ± 0.015°
• β: 66.617 ± 0.015°
• γ: 61.92 ± 0.014°
• Cell volume: 493.7 ± 0.5 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 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: 0.1335
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No