Information card for entry 7248571

Structure parameters

• Formula: C15 H16 N2 O5
• Calculated formula: C15 H16 N2 O5
• SMILES: O(c1ccc(C=C2C(=O)N(C)C(=O)N(C2=O)C)cc1OC)C
• Title of publication: Distinct photomechanical responses of two new 1,3-dimethylbarbituric acid derivative crystals
• Authors of publication: Nag, Sayak; Emmerling, Franziska; Tothadi, Srinu; Bhattacharya, Biswajit; Ghosh, Soumyajit
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 2871 - 2882
• a: 7.456 ± 0.006 Å
• b: 8.475 ± 0.008 Å
• c: 11.895 ± 0.016 Å
• α: 82.16 ± 0.06°
• β: 76.38 ± 0.05°
• γ: 71.47 ± 0.04°
• Cell volume: 691.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0455
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No