Information card for entry 4500590

Structure parameters

• Formula: C10 H12 N2 O2
• Calculated formula: C10 H12 N2 O2
• SMILES: O=C1N(C=C(C(=O)N1)C)CCCC#C
• Title of publication: Alkynyl and Phosphonyl Substituted Nucleobases: A Case of Thermally Induced Conformational Polymorphism
• Authors of publication: Kumara Swamy, K. C.; Allu, Srinivasarao; Srinivas, Venu; Balaraman, E.; Kumar, K. V. P. Pavan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2302
• a: 5.444 ± 0.002 Å
• b: 18.033 ± 0.008 Å
• c: 9.563 ± 0.004 Å
• α: 90°
• β: 99.228 ± 0.008°
• γ: 90°
• Cell volume: 926.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No