Information card for entry 1503614

Structure parameters

• Formula: C16 H25 Cl3 N2 O5
• Calculated formula: C16 H25 Cl3 N2 O5
• SMILES: C1(C)(C)N([C@H](CO1)[C@@H]([C@]1(COC(C(Cl)(Cl)Cl)=N1)C)O)C(=O)OC(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: 11.567 ± 0.003 Å
• b: 6.2104 ± 0.0014 Å
• c: 15.2 ± 0.003 Å
• α: 90°
• β: 105.426 ± 0.003°
• γ: 90°
• Cell volume: 1052.6 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No