Information card for entry 2225053

Structure parameters

• Chemical name: 1-(1-Carboxymethyl-1,4-anhydro-2,3-<i>O</i>-isopropylidene-α-D- erythrofuranosyl)thymine
• Formula: C14 H18 N2 O7
• Calculated formula: C14 H18 N2 O7
• SMILES: O=C1NC(=O)C(=CN1[C@]1(OC[C@@H]2[C@H]1OC(O2)(C)C)C(=O)OC)C
• Title of publication: 1-(1-Carboxymethyl-1,4-anhydro-2,3-<i>O</i>-isopropylidene-α-<small>D</small>-erythrofuranosyl)thymine
• Authors of publication: Lenagh-Snow, G. M. J.; Jenkinson, S. F.; Stewart, A. J.; Fleet, G. W. J.; Watkin, D. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o404
• a: 7.8937 ± 0.0005 Å
• b: 13.3471 ± 0.001 Å
• c: 14.9208 ± 0.001 Å
• α: 90°
• β: 103.565 ± 0.004°
• γ: 90°
• Cell volume: 1528.17 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9449
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes