Information card for entry 2212611

Structure parameters

• Chemical name: Benzyl 6,6-dibromo-2β-chloromethyl-2α-methylpenicillanate
• Formula: C15 H14 Br2 Cl N O3 S
• Calculated formula: C15 H14 Br2 Cl N O3 S
• SMILES: BrC1(Br)[C@@H]2N([C@@H](C(=O)OCc3ccccc3)[C@](C)(CCl)S2)C1=O
• Title of publication: Benzyl 6,6-dibromo-2β-chloromethyl-2α-methylpenicillanate
• Authors of publication: Xi-Zhao Wang; Li-Na Pang; Jun-Zhi Liu; Fang-Gang Sun; Jian-Wu Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1184 - o1185
• a: 6.3522 ± 0.0001 Å
• b: 15.6712 ± 0.0002 Å
• c: 17.994 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1791.24 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes