Information card for entry 7153447

Structure parameters

• Formula: C13 H17 N O5
• Calculated formula: C13 H17 N O5
• SMILES: O([C@]1(Oc2c(cccc2OC)[C@H](C1)CN(=O)=O)C)C.O([C@@]1(Oc2c(cccc2OC)[C@@H](C1)CN(=O)=O)C)C
• Title of publication: Sequential combination of Michael and acetalization reactions: direct catalytic asymmetric synthesis of functionalized 4-nitromethyl-chromans as drug intermediates.
• Authors of publication: Ramachary, Dhevalapally B.; Sakthidevi, Rajasekar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4259 - 4265
• a: 11.2657 ± 0.0018 Å
• b: 6.0004 ± 0.001 Å
• c: 19.842 ± 0.003 Å
• α: 90°
• β: 94.626 ± 0.002°
• γ: 90°
• Cell volume: 1336.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No