Information card for entry 7151988

Structure parameters

• Formula: C23 H22 N2 O4
• Calculated formula: C23 H22 N2 O4
• SMILES: N12C(=O)[C@@](C[C@H]1CO[C@@H]2c1ccccc1)([C@@H](C#N)c1ccccc1)C(=O)OCC
• Title of publication: Spirocyclic systems derived from pyroglutamic acid.
• Authors of publication: Cowley, Andrew R.; Hill, Thomas J.; Kocis, Petr; Moloney, Mark G.; Stevenson, Robert D.; Thompson, Amber L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7042 - 7056
• a: 9.7445 ± 0.0002 Å
• b: 9.7445 ± 0.0002 Å
• c: 37.3937 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3075.02 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No