Information card for entry 1504037

Structure parameters

• Common name: Compound 13a
• Formula: C23 H19 N3 O4
• Calculated formula: C23 H19 N3 O4
• SMILES: c1cccc2c1OC[C@@]1([C@H]2C2C(=O)N(C(=O)N(C=2O[C@H]1c1ccccc1)C)C)C#N.c1cccc2c1OC[C@]1([C@@H]2C2C(=O)N(C(=O)N(C=2O[C@@H]1c1ccccc1)C)C)C#N
• 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: 11.8479 ± 0.0008 Å
• b: 11.238 ± 0.0006 Å
• c: 14.6655 ± 0.001 Å
• α: 90°
• β: 98.437 ± 0.002°
• γ: 90°
• Cell volume: 1931.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No