Information card for entry 7213484

Structure parameters

• Chemical name: (2R,5S)-2,5-dihydro-2-isopropyl-3,6-dimethoxy-4'-[2R,5R)-2,5-dihydro-2- isopropyl-3,6-dimethoxypyrazine-5-spiro(cyclo-2'-penten-2'-yl]pyrazine-5- spiro(cyclo-3'-hexene)
• Formula: C27 H40 N4 O4
• Calculated formula: C27 H40 N4 O4
• SMILES: O(C1=N[C@@H](C(=N[C@]21CC=C(C2)C1=CC[C@@]2(N=C(OC)[C@H](N=C2OC)C(C)C)CC1)OC)C(C)C)C
• Title of publication: Stereocontrolled construction of rigid tricyclic bis(α-amino acid) derivatives by Ru(Ii)-catalyzed cascade and Diels–Alder reactions
• Authors of publication: Efskind, Jon; Römming, Christian; Undheim, Kjell
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2697
• a: 15.0943 ± 0.001 Å
• b: 10.1836 ± 0.0007 Å
• c: 17.828 ± 0.0011 Å
• α: 90°
• β: 96.189 ± 0.003°
• γ: 90°
• Cell volume: 2724.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No