Information card for entry 2005301

Structure parameters

• Chemical name: 2-(1',3'-dioxolan-2'-yl)-2-methyl-6-nitro -4-(2'-oxopyrrolidin-1'-yl)-2H-1-benzopyran
• Formula: C17 H18 N2 O6
• Calculated formula: C17 H18 N2 O6
• SMILES: O1[C@@](C=C(c2cc(ccc12)N(=O)=O)N1C(=O)CCC1)(C)C1OCCO1
• Title of publication: Antihypertensive 2-(1,3-Dioxolan-2-yl)-2-methyl-6-nitro-4-(2-oxo-1-pyrrolidinyl)-2<i>H</i>-1-benzopyran
• Authors of publication: Shin, W.; Chae, C. H.; Yoo, S. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2058 - 2060
• a: 10.563 ± 0.002 Å
• b: 16.902 ± 0.002 Å
• c: 9.297 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1659.8 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0486
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.1335
• Weighted residual factors for significantly intense reflections: 0.0907
• Goodness-of-fit parameter for all reflections: 1.495
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No