Information card for entry 1503615

Structure parameters

• Formula: C14 H25 N O4
• Calculated formula: C14 H25 N O4
• SMILES: C1(COC(C)(C)N1C(=O)OC(C)(C)C)/C=C(C)\CO
• 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: 9.3943 ± 0.0008 Å
• b: 9.5053 ± 0.0008 Å
• c: 10.3313 ± 0.0009 Å
• α: 84.826 ± 0.001°
• β: 72.368 ± 0.001°
• γ: 65.433 ± 0.001°
• Cell volume: 798.93 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No