Information card for entry 4037887

Structure parameters

• Formula: C25 H25 N3 O2
• Calculated formula: C25 H25 N3 O2
• SMILES: N(N1[C@H]2N([C@@H](c3ccc(OC)cc3)CC2)c2c(C1=O)cccc2)Cc1ccccc1.N(N1[C@@H]2N([C@H](c3ccc(OC)cc3)CC2)c2c(C1=O)cccc2)Cc1ccccc1
• 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: 11.3777 ± 0.0017 Å
• b: 9.7451 ± 0.0015 Å
• c: 19.06 ± 0.003 Å
• α: 90°
• β: 95.769 ± 0.006°
• γ: 90°
• Cell volume: 2102.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No