Information card for entry 4022591

Structure parameters

• Common name: THYMIDIN02
• Chemical name: 3'-N-sulfamate analogue of Thymidylyl(3'-5')thymidine (Compound 1)
• Formula: C20 H27 N5 O11 S
• Calculated formula: C20 H27 N5 O11 S
• SMILES: N1(C(=O)NC(=O)C(=C1)C)[C@H]1C[C@@H]([C@H](O1)CO)NS(=O)(=O)OC[C@@H]1[C@H](C[C@H](N2C(=O)NC(=O)C(=C2)C)O1)O
• Title of publication: Crystal Structure and Photochemical Behavior in Solution of the 3'-N-Sulfamate Analogue of Thymidylyl(3'-5')thymidine
• Authors of publication: Céline Moriou; Martial Thomas; Marie-Thérèse Adeline; Marie-Thérèse Martin; Angèle Chiaroni; Sylvie Pochet; Jean-Louis Fourrey; Alain Favre; Pascale Clivio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 43 - 50
• a: 8.178 ± 0.008 Å
• b: 10.255 ± 0.009 Å
• c: 15.209 ± 0.01 Å
• α: 84.98 ± 0.05°
• β: 83.95 ± 0.05°
• γ: 87.84 ± 0.05°
• Cell volume: 1263 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No