Information card for entry 1557414

Structure parameters

• Chemical name: [(1<i>R</i>*,3<i>S</i>*,4<i>S</i>*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate
• Formula: C25 H19 N O7
• Calculated formula: C25 H19 N O7
• SMILES: O1[C@@]2(C[C@@H]([C@H]1c1ccccc21)C(=O)c1c(O)cccc1)COC(=O)c1ccc(N(=O)=O)cc1.O1[C@]2(C[C@H]([C@@H]1c1ccccc21)C(=O)c1c(O)cccc1)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: [(1<i>R</i>*,3<i>S</i>*,4<i>S</i>*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate
• Authors of publication: Lough, Alan J.; Ho, Angel; Tam, William
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: x200265
• a: 14.7455 ± 0.001 Å
• b: 11.9504 ± 0.0008 Å
• c: 11.9649 ± 0.0008 Å
• α: 90°
• β: 101.898 ± 0.002°
• γ: 90°
• Cell volume: 2063.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes