Information card for entry 2010307

Structure parameters

• Formula: C26 H33 Cl N4 O12
• Calculated formula: C26 H33 Cl N4 O12
• SMILES: CCOC(=O)N1[C@H](C=NN(N1C(=O)OCC)c1ccc(cc1)Cl)[C@H]([C@@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Diethyl 6(<i>R</i>)-3-(4-chlorophenyl)-6-(tetra-<i>O</i>-acetyl-<small>D</small>-<i>arabino</i>-threitol-1-yl)-1,2,3,6-tetrahydro-1,2,3,4-tetrazine-1,2-dicarboxylate, C~26~H~33~ClN~4~O~12~
• Authors of publication: Diánez, M. J.; Estrada, M. D.; López-Castro, A.; Pérez-Garrido, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1972 - 1974
• a: 13.673 ± 0.002 Å
• b: 28.3 ± 0.002 Å
• c: 8.314 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3217 ± 2 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 2.22
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No