Information card for entry 4037888

Structure parameters

• Formula: C25 H25 N3 O2
• Calculated formula: C25 H25 N3 O2
• SMILES: O=C1N(Nc2ccccc2)[C@@H](N(c2ccccc12)C)[C@H]1[C@H](c2ccc(OC)cc2)C1.O=C1N(Nc2ccccc2)[C@H](N(c2ccccc12)C)[C@@H]1[C@@H](c2ccc(OC)cc2)C1
• 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: 21.3859 ± 0.0014 Å
• b: 9.954 ± 0.0008 Å
• c: 20.1133 ± 0.0014 Å
• α: 90°
• β: 90.644 ± 0.002°
• γ: 90°
• Cell volume: 4281.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No