Information card for entry 2237104

Structure parameters

• Chemical name: <i>rac</i>-Ethyl 2-hydroxy-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,5,6,7,8-hexahydro- 2<i>H</i>-chromene-3-carboxylate
• Formula: C21 H25 N O7
• Calculated formula: C21 H25 N O7
• SMILES: O1[C@@](O)([C@H]([C@@H](C2=C1CC(CC2=O)(C)C)c1ccc(N(=O)=O)cc1)C(=O)OCC)C.O1[C@](O)([C@@H]([C@H](C2=C1CC(CC2=O)(C)C)c1ccc(N(=O)=O)cc1)C(=O)OCC)C
• Title of publication: <i>rac</i>-Ethyl 2-hydroxy-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,5,6,7,8-hexahydro-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Maharramov, Abel M.; Ismiev, Arif I.; Rashidov, Bahruz A.; Askerov, Rizvan K.; Potekhin, Konstantin A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o99
• a: 10.4163 ± 0.0008 Å
• b: 24.2608 ± 0.0018 Å
• c: 8.0796 ± 0.0006 Å
• α: 90°
• β: 96.437 ± 0.002°
• γ: 90°
• Cell volume: 2028.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes