Information card for entry 1504036

Structure parameters

• Common name: Compound 4a
• Formula: C24 H22 N2 O6
• Calculated formula: C24 H22 N2 O6
• SMILES: N1(C(=O)C2[C@@H]3c4ccccc4OC[C@@]3([C@@H](OC=2N(C1=O)C)c1ccccc1)C(=O)OC)C.N1(C(=O)C2[C@H]3c4ccccc4OC[C@]3([C@H](OC=2N(C1=O)C)c1ccccc1)C(=O)OC)C
• Title of publication: Solid-state melt reaction for the domino process: highly efficient synthesis of fused tetracyclic chromenopyran pyrimidinediones using Baylis-Hillman derivatives.
• Authors of publication: Bakthadoss, Manickam; Sivakumar, Govindan; Kannan, Damodharan
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4466 - 4469
• a: 9.9987 ± 0.0005 Å
• b: 10.4124 ± 0.0004 Å
• c: 11.1163 ± 0.0005 Å
• α: 102.951 ± 0.002°
• β: 104.668 ± 0.002°
• γ: 104.178 ± 0.002°
• Cell volume: 1033.75 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No