Information card for entry 4037987

Structure parameters

• Formula: C23 H20 Br2 N2
• Calculated formula: C23 H20 Br2 N2
• SMILES: N([C@H]1c2c(cccc2)[C@@H](Nc2ccc(Br)cc2)C21CC2)c1ccc(Br)cc1
• Title of publication: Lewis Acid-mediated Formation of 1,3-Disubstituted Spiro[cyclopropane-1,2'-indanes]: The Activating Effect of the Cyclopropane Walsh Orbital.
• Authors of publication: Alajarin, Mateo; Ballester, Francisco-Jose; Vivancos, Juan-Antonio; Orenes, Raul-Angel; Vidal, Ángel; Sanchez-Andrada, Pilar; Marin-Luna, Marta
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.0269 ± 0.0005 Å
• b: 7.438 ± 0.0006 Å
• c: 42.688 ± 0.004 Å
• α: 90°
• β: 90.915 ± 0.004°
• γ: 90°
• Cell volume: 1913.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1464
• Residual factor for significantly intense reflections: 0.1358
• Weighted residual factors for significantly intense reflections: 0.3388
• Weighted residual factors for all reflections included in the refinement: 0.3436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No