Information card for entry 2008376

Structure parameters

• Chemical name: (5R)-3-benzylimino-2-isopropylidene-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• Formula: C15 H16 N2 O S
• Calculated formula: C15 H16 N2 O S
• SMILES: CC(=C1/C(=N/Cc2ccccc2)/S[C@H]2N1C(=O)C2)C
• Title of publication: Two novel optically active penam derivatives
• Authors of publication: Danilovski, Aleksandar; Vinković, Mladen; Herak, Jure J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 656 - 659
• a: 5.295 ± 0.006 Å
• b: 11.559 ± 0.008 Å
• c: 11.698 ± 0.011 Å
• α: 90°
• β: 90.64 ± 0.08°
• γ: 90°
• Cell volume: 715.9 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.143
• Weighted residual factors for significantly intense reflections: 0.115
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No