Information card for entry 7158484

Structure parameters

• Formula: C28 H25 N3 O
• Calculated formula: C28 H25 N3 O
• SMILES: O=C(Nc1c2ccccc2ccc1)[C@H]1[C@]2(Nc3c(cccc3)CN2CC1)c1ccccc1.O=C(Nc1c2ccccc2ccc1)[C@@H]1[C@@]2(Nc3c(cccc3)CN2CC1)c1ccccc1
• Title of publication: An iron-catalyzed domino reaction of donor-acceptor cyclopropanes: a diastereoselective approach towards diversely functionalized pyrrolo-quinazolines.
• Authors of publication: Dhara, Samiran; Ghosh, Subhadeep; Das, Asish R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 1415 - 1424
• a: 6.55 ± 0.017 Å
• b: 12.76 ± 0.03 Å
• c: 13.5 ± 0.03 Å
• α: 97.07 ± 0.03°
• β: 97.8 ± 0.03°
• γ: 98.64 ± 0.03°
• Cell volume: 1093 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No