Information card for entry 2006746

Structure parameters

• Chemical name: (8R/8S)-8-Phenyl-6-[trans-(1R/1S,2S/2R)-2-phenylcyclohexoxy]-5,8-dihydro-2H- [1,2,4]-triazolo-[1,2-a]-pyridazin-1,3-dione-water(1/1).
• Formula: C30 H31 N3 O4
• Calculated formula: C30 H31 N3 O4
• SMILES: O=C1N2N([C@@H](C=C(O[C@@H]3[C@H](CCCC3)c3ccccc3)C2)c2ccccc2)C(=O)N1c1ccccc1.O.O=C1N2N([C@H](C=C(O[C@H]3[C@@H](CCCC3)c3ccccc3)C2)c2ccccc2)C(=O)N1c1ccccc1.O
• Title of publication: (5<i>R</i>/5<i>S</i>)-2,5-Diphenyl-7-[<i>trans</i>-(1<i>R</i>/1<i>S</i>,2<i>S</i>/2<i>R</i>)-2-phenylcyclohexyloxy]-2,3,5,8-tetrahydro-1<i>H</i>-1,2,4-triazolo[1,2-<i>a</i>]pyridazine-1,3-dione–Water (1/1): a Face-Selective Diels–Alder Reaction of 2-Alkoxy-1,3-butadiene
• Authors of publication: Santiago García-Granda; Rafael Santiago-García; Angel Suárez-Sobrino; Luis Angel López
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1941 - 1943
• a: 13.972 ± 0.006 Å
• b: 10.557 ± 0.004 Å
• c: 18.596 ± 0.014 Å
• α: 90°
• β: 107.16 ± 0.02°
• γ: 90°
• Cell volume: 2621 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.19
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1855
• Weighted residual factors for significantly intense reflections: 0.134
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No