Information card for entry 4037889

Structure parameters

• Formula: C25 H25 N3 O2
• Calculated formula: C25 H25 N3 O2
• SMILES: O(c1ccc([C@@H]2N3c4c(C(=O)N(NCc5ccccc5)[C@H]3CC2)cccc4)cc1)C.O(c1ccc([C@H]2N3c4c(C(=O)N(NCc5ccccc5)[C@@H]3CC2)cccc4)cc1)C
• Title of publication: Regioselective Brønsted Acid Catalyzed Annulation of Cyclopropane Aldehydes with N'-Aryl Anthranil Hydrazides: Domino Construction of Tetrahydropyrrolo[1,2-a]quinazolin-5(1H)ones.
• Authors of publication: Singh, Priyanka; Kaur, Navpreet; Banerjee, Prabal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.852 ± 0.005 Å
• b: 10.061 ± 0.005 Å
• c: 21.49 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.006 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2109.3 ± 1.6 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: 0.0802
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No