Information card for entry 7150083

Structure parameters

• Formula: C13 H14 N2 O5 S
• Calculated formula: C13 H14 N2 O5 S
• SMILES: C(C1CC1)(C1CC1)OSc1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Determining the sigma-donor ability of the cyclopropane C-C bond.
• Authors of publication: Fifer, Nathan L.; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1776 - 1780
• a: 10.3778 ± 0.0008 Å
• b: 12.0317 ± 0.001 Å
• c: 11.3503 ± 0.0009 Å
• α: 90°
• β: 104.395 ± 0.002°
• γ: 90°
• Cell volume: 1372.73 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No