Information card for entry 8100765

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: N1(C(=O)NC(=O)C(=C1)C)Cc1ccccc1
• Title of publication: Crystal structure of 1-benzylthymine, C~12~H~12~N~2~O~2~
• Authors of publication: Ding, Jin-Chang; Liu, Miao-Chang; Zhao, Yun-Jie; Hu, Mao-Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 499 - 500
• a: 13.868 ± 0.007 Å
• b: 12.143 ± 0.006 Å
• c: 14.476 ± 0.007 Å
• α: 90°
• β: 109.96 ± 0.008°
• γ: 90°
• Cell volume: 2291 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No