Information card for entry 1503619

Structure parameters

• Formula: C16 H25 Cl3 N2 O5
• Calculated formula: C16 H25 Cl3 N2 O5
• SMILES: ClC(Cl)(Cl)C1OC[C@](N=1)([C@H](O)[C@H]1N(C(OC1)(C)C)C(=O)OC(C)(C)C)C
• Title of publication: Practical syntheses of proposed and revised manzacidin B and their congeners.
• Authors of publication: Sankar, Kuppusamy; Rahman, Hasibur; Das, Pragna P.; Bhimireddy, Eswar; Sridhar, B.; Mohapatra, Debendra K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1082 - 1085
• a: 11.454 ± 0.009 Å
• b: 6.186 ± 0.005 Å
• c: 15.081 ± 0.012 Å
• α: 90°
• β: 105.582 ± 0.012°
• γ: 90°
• Cell volume: 1029.3 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No