Information card for entry 7158454

Structure parameters

• Common name: Tetrahydrochromeno[4,3-b]pyrrole
• Chemical name: dimethyl (E)-3-styryl-1,2,3,9b-tetrahydrochromeno[4,3-b]pyrrole-2,3a(4H)-dicarboxylate
• Formula: C7 H0 N16 O6
• Calculated formula: C23 H23 N O5
• SMILES: O1C[C@]2([C@@H](/C=C/c3ccccc3)[C@H](N[C@H]2c2c1cccc2)C(=O)OC)C(=O)OC.O1C[C@@]2([C@H](/C=C/c3ccccc3)[C@@H](N[C@@H]2c2c1cccc2)C(=O)OC)C(=O)OC
• Title of publication: Azomethine ylide cycloaddition of 1,3-dienyl esters: highly regio- and diastereoselective synthesis of functionalized pyrrolidinochromenes.
• Authors of publication: Bakthadoss, Manickam; Mushaf, Mohammad; Agarwal, Vishal; Reddy, Tadiparthi Thirupathi; Sharada, Duddu S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 778 - 782
• a: 12.2643 ± 0.0009 Å
• b: 7.5844 ± 0.0006 Å
• c: 21.7321 ± 0.0016 Å
• α: 90°
• β: 95.637 ± 0.007°
• γ: 90°
• Cell volume: 2011.7 ± 0.3 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: 0.1011
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No