Information card for entry 4511716

Structure parameters

• Formula: C19 H22 N4 O6
• Calculated formula: C19 H22 N4 O6
• SMILES: N1(C(=O)NC(=O)[C@]2(C1=O)Cc1cc(N(=O)=O)ccc1N1CCOC[C@H]21)CCCC.N1(C(=O)NC(=O)[C@@]2(C1=O)Cc1cc(N(=O)=O)ccc1N1CCOC[C@@H]21)CCCC
• Title of publication: Diastereoselective T-Reaction of 1-Alkyl-5-(5-nitro-2-N-morpholino-benzylidene)barbituric Acids in the Solid State: Synthesis of 1-Alkyl-2,4,6-trioxoperhydropyrimidino-5-spiro-10′-(7′-nitro-1′,3′,4′,9′,10′,10a′-hexahydro-2′-oxa)-4a′-azaphenanthrenes and Their 2′-Thia Analogues
• Authors of publication: Krasnov, Konstantin A.; Khrustalev, Victor N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3975
• a: 6.7833 ± 0.0003 Å
• b: 11.0656 ± 0.0005 Å
• c: 13.3501 ± 0.0006 Å
• α: 70.288 ± 0.001°
• β: 87.062 ± 0.001°
• γ: 84.885 ± 0.001°
• Cell volume: 939.36 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No