Information card for entry 7112003

Structure parameters

• Formula: C16 H30 Cl4 N2 O
• Calculated formula: C16 H30 Cl4 N2 O
• SMILES: C1(=O)[C@@H]([C@]2(CCC[C@H](C)N12)C)[NH+](C(C)C)C(C)C.C(Cl)(Cl)Cl.[Cl-].C1(=O)[C@H]([C@@]2(CCC[C@@H](C)N12)C)[NH+](C(C)C)C(C)C.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: Diastereoselective synthesis of a bicyclic beta-lactam with penicillin G-like spectrum of activity by carbonylation of an acyclic diaminocarbene
• Authors of publication: Tim Schulz; Christian Farber; Michael Leibold; Clemens Bruhn; Pascal Prochnow; Julia E. Bandow; Tanja Schneider; Timo Porsch; Max C. Holthausen; Ulrich Siemeling
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2341
• a: 7.0484 ± 0.0006 Å
• b: 10.8646 ± 0.0009 Å
• c: 14.7271 ± 0.0014 Å
• α: 90.854 ± 0.007°
• β: 99.683 ± 0.007°
• γ: 105.453 ± 0.007°
• Cell volume: 1069.4 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No