Information card for entry 7151439

Structure parameters

• Chemical name: (1S,3R,6S)-4,7-bis(4-methoxybenzyl)-6-isopropyl-1-phenyl-4,7-diaza- spiro[2.5]octane-5,8-dione
• Formula: C31 H34 N2 O4
• Calculated formula: C31 H34 N2 O4
• SMILES: O=C1N(Cc2ccc(OC)cc2)[C@H](C(=O)N([C@]21C[C@H]2c1ccccc1)Cc1ccc(OC)cc1)C(C)C
• Title of publication: Asymmetric synthesis of substituted 1-aminocyclopropane-1-carboxylic acids via diketopiperazine methodology
• Authors of publication: Elena Buñuel; Steven D. Bull; Stephen G. Davies; A. Christopher Garner; Edward D. Savory; Andrew D. Smith; Richard J. Vickers; David J. Watkin
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 14
• Pages of publication: 2531 - 2542
• a: 10.4793 ± 0.0002 Å
• b: 10.531 ± 0.0003 Å
• c: 12.038 ± 0.0004 Å
• α: 90°
• β: 96.237 ± 0.001°
• γ: 90°
• Cell volume: 1320.62 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0366
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No