Information card for entry 1505524

Structure parameters

• Formula: C19 H17 Cl O2
• Calculated formula: C19 H17 Cl O2
• SMILES: Cl[C@@H]1[C@@H]2Cc3c([C@H](C1=O)[C@@H]2c1ccccc1)ccc(OC)c3.Cl[C@H]1[C@H]2Cc3c([C@@H](C1=O)[C@H]2c1ccccc1)ccc(OC)c3
• Title of publication: Interrupted nazarov reactions using dichlorocyclopropanes: a novel mode of arene trapping.
• Authors of publication: Grant, Tina N.; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 3789 - 3792
• a: 6.7178 ± 0.0005 Å
• b: 10.7213 ± 0.0007 Å
• c: 10.9182 ± 0.0007 Å
• α: 102.072 ± 0.0009°
• β: 90.4764 ± 0.0009°
• γ: 91.3604 ± 0.001°
• Cell volume: 768.69 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No