Information card for entry 2007548

Structure parameters

• Chemical name: (2R, 3R, 4R)- cis-4-acetamido-3-hydroxy-2-dimethoxymethyl-2-methyl- 6-nitro-3,4-dihydro-2H-1-benzopyran
• Formula: C15 H20 N2 O7
• Calculated formula: C15 H20 N2 O7
• SMILES: O1[C@@]([C@@H]([C@@H](c2cc(ccc12)N(=O)=O)NC(=O)C)O)(C)C(OC)OC
• Title of publication: <i>N</i>-(2-Dimethoxymethyl-3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2<i>H</i>-1-benzopyran-4-yl)acetamide
• Authors of publication: Yoon, Tae-Sung; Yoo, Sung Eun; Shin, Whanchul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1146 - 1148
• a: 10.579 ± 0.003 Å
• b: 10.124 ± 0.003 Å
• c: 15.147 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1622.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No