Information card for entry 7114030

Structure parameters

• Formula: C13 H25 N O2
• Calculated formula: C13 H25 N O2
• SMILES: [N+]12([C@H]([O-])C3(C[C@@](C[C@](C1)(C3)C)(C2)C)C)C.O.[N+]12([C@@H]([O-])C3(C[C@](C[C@@](C1)(C3)C)(C2)C)C)C.O
• Title of publication: Structure and chemistry of a zwitterionic amine???aldehyde adduct
• Authors of publication: Kirby, Anthony J.; Komarov, Igor V.; Bilenko, Vitaliy A.; Davies, John E.; Rawson, Jeremy M.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2106
• a: 23.5697 ± 0.0018 Å
• b: 8.2191 ± 0.0004 Å
• c: 13.2975 ± 0.0011 Å
• α: 90°
• β: 95.489 ± 0.003°
• γ: 90°
• Cell volume: 2564.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No