Information card for entry 2004815

Structure parameters

• Formula: C23 H22 N2 O7
• Calculated formula: C23 H22 N2 O7
• SMILES: O1[C@H]([C@H]([C@@H](c2c1cccc2)[C@H](C1=CCCCC1)N(=O)=O)N(=O)=O)c1ccc2c(c1)OCO2.O1[C@@H]([C@@H]([C@H](c2c1cccc2)[C@@H](C1=CCCCC1)N(=O)=O)N(=O)=O)c1ccc2c(c1)OCO2
• Title of publication: 4-[(1-Cyclohexenyl)nitromethyl]-2-(3,4-methylenedioxyphenyl)-3-nitro- 3,4-dihydro-2H-1-benzopyran\δag
• Journal of publication: Acta Crystallographica C
• Year of publication: 1996
• Journal volume: 52
• Pages of publication: 1036 - 1038
• a: 10.518 ± 0.002 Å
• b: 12.932 ± 0.002 Å
• c: 15.048 ± 0.002 Å
• α: 90°
• β: 97.99 ± 0.02°
• γ: 90°
• Cell volume: 2026.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No