Information card for entry 2241112

Structure parameters

• Chemical name: Methyl (3<i>RS</i>,4<i>SR</i>,4a<i>RS</i>,11a<i>RS</i>,11b<i>SR</i>)-5-oxo-3,4,4a,5,7,8,9,10,11,11a-decahydro-3,11b-epoxyazepino[2,1-<i>a</i>]isoindole-4-carboxylate
• Formula: C15 H19 N O4
• Calculated formula: C15 H19 N O4
• SMILES: C1=C[C@@H]2[C@H]([C@H]3C(=O)N4CCCCC[C@@H]4[C@]13O2)C(=O)OC.C1=C[C@H]2[C@@H]([C@@H]3C(=O)N4CCCCC[C@H]4[C@@]13O2)C(=O)OC
• Title of publication: Crystal structure of methyl (3<i>RS</i>,4<i>SR</i>,4a<i>RS</i>,11a<i>RS</i>,11b<i>SR</i>)-5-oxo-3,4,4a,5,7,8,9,10,11,11a-decahydro-3,11b-epoxyazepino[2,1-<i>a</i>]isoindole-4-carboxylate
• Authors of publication: Toze, Flavien A. A.; Poplevin, Dmitry S.; Zubkov, Fedor I.; Nikitina, Eugeniya V.; Porras, Ciara; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o729 - o730
• a: 7.546 ± 0.0008 Å
• b: 9.6984 ± 0.001 Å
• c: 10.2894 ± 0.001 Å
• α: 103.857 ± 0.002°
• β: 94.745 ± 0.002°
• γ: 106.62 ± 0.002°
• Cell volume: 691.24 ± 0.12 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes