Information card for entry 4023362

Structure parameters

• Chemical name: (5S*,6S*)-6,8-Diphenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: N1=C(C[C@]2([C@H]1c1ccccc1)CCOC2=O)c1ccccc1.N1=C(C[C@@]2([C@@H]1c1ccccc1)CCOC2=O)c1ccccc1
• Title of publication: Substituent Effect on exo Stereoselectivity in the 1,3-Dipolar Cycloaddition Reaction of Tulipalin A with Nitrile Ylides
• Authors of publication: Petr Melša; Michal Čajan; Zdeněk Havlas; Ctibor Mazal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3032 - 3039
• a: 5.8997 ± 0.0012 Å
• b: 26.612 ± 0.005 Å
• c: 9.3887 ± 0.0019 Å
• α: 90°
• β: 100.66 ± 0.03°
• γ: 90°
• Cell volume: 1448.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No