Information card for entry 7150962

Structure parameters

• Formula: C32 H27 N3 O5
• Calculated formula: C32 H27 N3 O5
• SMILES: O=C1N2[C@@](N(C(=O)N1c1ccccc1)c1ccccc1)([C@]13O[C@H](C=C1)[C@@H]([C@H]3C2)C(=O)OC)/C=C/c1ccccc1.O=C1N2[C@](N(C(=O)N1c1ccccc1)c1ccccc1)([C@@]13O[C@@H](C=C1)[C@H]([C@@H]3C2)C(=O)OC)/C=C/c1ccccc1
• Title of publication: Generation of molecular diversity using a complexity-generating MCR-platform towards triazinane diones
• Authors of publication: Groenendaal, Bas; Ruijter, Eelco; de Kanter, Frans J. J.; Lutz, Martin; Spek, Anthony L.; Orru, Romano V. A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3158 - 3165
• a: 9.8195 ± 0.0001 Å
• b: 25.2307 ± 0.0003 Å
• c: 11.4069 ± 0.0002 Å
• α: 90°
• β: 112.646 ± 0.0005°
• γ: 90°
• Cell volume: 2608.2 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No