Information card for entry 2003922

Structure parameters

• Chemical name: (1) endo 2-Norborneol 2,4-Dinitrobenzoate
• Formula: C14 H14 N2 O6
• Calculated formula: C14 H14 N2 O6
• SMILES: [C@H]12[C@@H](C[C@H](CC1)C2)OC(=O)c1c(cc(cc1)N(=O)=O)N(=O)=O.[C@@H]12[C@H](C[C@@H](CC1)C2)OC(=O)c1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: <i>endo</i>-2-Norborneol 2,4-Dinitrobenzoate
• Authors of publication: White, J. M.; Green, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1905 - 1906
• a: 9.0574 ± 0.0009 Å
• b: 11.658 ± 0.004 Å
• c: 25.697 ± 0.004 Å
• α: 90 ± 0.013°
• β: 90 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 2713.4 ± 1.1 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.1163
• Goodness-of-fit parameter for all reflections: 1.152
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No