Information card for entry 1505522

Structure parameters

• Chemical name: 2-chloro-7-methoxy-9b-methyl-2,3,3a,4,5,9b-hexahydro-1H- cyclopenta[a]naphthalen-1-one
• Formula: C15 H17 Cl O2
• Calculated formula: C15 H17 Cl O2
• SMILES: Cl[C@H]1C(=O)[C@@]2([C@H](C1)CCc1cc(OC)ccc21)C.Cl[C@@H]1C(=O)[C@]2([C@@H](C1)CCc1cc(OC)ccc21)C
• 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: 16.2372 ± 0.0013 Å
• b: 7.5016 ± 0.0006 Å
• c: 10.8942 ± 0.0009 Å
• α: 90°
• β: 100.061 ± 0.0011°
• γ: 90°
• Cell volume: 1306.56 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No