Information card for entry 4121407

Structure parameters

• Formula: C27 H33 N4 O9
• Calculated formula: C27 H33 N4 O9
• SMILES: N1C(=O)[C@@H](NC(=O)[C@@]21CN([C@@H](C2)C(=O)NCC(C)C)C(=O)c1ccc(cc1)C(=O)O)Cc1ccc(cc1)O.O.O
• Title of publication: Acceleration of an Aromatic Claisen Rearrangement via a Designed Spiroligozyme Catalyst that Mimics the Ketosteroid Isomerase Catalytic Dyad.
• Authors of publication: Parker, Matthew F. L.; Osuna, Sílvia; Bollot, Guillaume; Vaddypally, Shivaiah; Zdilla, Michael J.; Houk, K. N.; Schafmeister, Christian E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3817 - 3827
• a: 6.1661 ± 0.0004 Å
• b: 15.0421 ± 0.0009 Å
• c: 29.201 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2708.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No