Information card for entry 1512116

Structure parameters

• Formula: C19 H26 Cl N O2
• Calculated formula: C19 H26 Cl N O2
• SMILES: Cl[C@@H]1[C@H](N2CCOCC2)[C@@]2([C@H](C1)CCc1cc(OC)ccc21)C.Cl[C@H]1[C@@H](N2CCOCC2)[C@]2([C@@H](C1)CCc1cc(OC)ccc21)C
• Title of publication: Nazarov reactions of vinyl cyclopropylamines: an approach to the imino-nazarov problem.
• Authors of publication: Bonderoff, Sara A.; Grant, Tina N.; West, F. G.; Tremblay, Martin
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2888 - 2891
• a: 5.963 ± 0.0005 Å
• b: 13.8664 ± 0.0012 Å
• c: 20.4254 ± 0.0017 Å
• α: 90°
• β: 93.758 ± 0.001°
• γ: 90°
• Cell volume: 1685.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No