Information card for entry 2201933

Structure parameters

• Chemical name: Methyl (±)-(1α,2β,8α,9α,10β)-2-chloro-3-oxa- 4-azatetracyclo[8.4.0^2,9^0^4,8^]tetradecane-9-carboxylate oxalic acid monohydrate
• Formula: C16 H24 Cl N O8
• Calculated formula: C16 H24 Cl N O8
• SMILES: Cl[C@]12ON3CCC[C@H]3[C@]1([C@@H]1CCCC[C@H]21)C(=O)OC.OC(=O)C(=O)O.O.Cl[C@@]12ON3CCC[C@@H]3[C@@]1([C@H]1CCCC[C@@H]21)C(=O)OC.OC(=O)C(=O)O.O
• Title of publication: Methyl (±)-(1α,2β,8α,9α,10β)-2-chloro-4-aza-3-oxatetracyclo[8.4.0.0^2,9^.0^4,8^]tetradecane-9-carboxylate oxalic acid monohydrate
• Authors of publication: Yufit, Dmitrii S.; Howard, Judith A. K.; Kozhushkov, Sergei I.; Masini, Silvia; Brandi, Alberto; de Meijere, Armin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o572 - o573
• a: 6.6133 ± 0.0002 Å
• b: 8.0737 ± 0.0002 Å
• c: 17.8848 ± 0.0005 Å
• α: 77.746 ± 0.001°
• β: 83.211 ± 0.001°
• γ: 80.169 ± 0.001°
• Cell volume: 916.14 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes