Information card for entry 7159521

Structure parameters

• Formula: C21 H37 N5 O2
• Calculated formula: C21 H37 N5 O2
• Title of publication: 2-Amino-5-methylene-pyrimidine-4,6-dione-based Janus G-C nucleobase as a versatile building block for self-assembly.
• Authors of publication: Wagh, Mahendra A.; Shinde, Dinesh R.; Gamidi, Rama Krishna; Sanjayan, Gangadhar J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 34
• Pages of publication: 6914 - 6918
• a: 8.4072 ± 0.0012 Å
• b: 9.8706 ± 0.0014 Å
• c: 13.707 ± 0.002 Å
• α: 106.49 ± 0.005°
• β: 93.08 ± 0.005°
• γ: 94.165 ± 0.005°
• Cell volume: 1084.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1215
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No