Information card for entry 2006342

Structure parameters

• Chemical name: (6Z,8Z)-2,4,6-Trimethyl-8-phenyl-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: c1ccccc1[C@@H]1O[C@@]2([C@H]1N(C(=O)N(C2=O)C)C)C.c1ccccc1[C@H]1O[C@]2([C@@H]1N(C(=O)N(C2=O)C)C)C
• Title of publication: (6<i>Z</i>,8<i>Z</i>)-2,4,6-Trimethyl-8-phenyl-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
• Authors of publication: Prakash, Gautam; Fettinger, James C.; Falvey, Daniel E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 979 - 981
• a: 8.9803 ± 0.0008 Å
• b: 16.3083 ± 0.001 Å
• c: 9.2752 ± 0.0007 Å
• α: 90°
• β: 93.541 ± 0.007°
• γ: 90°
• Cell volume: 1355.79 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.0967
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No