Information card for entry 7156012

Structure parameters

• Chemical name: (2Z)-7-phenyl-2-(phenylmethylidine)-1,4,6-triozaspiro[4.5]decane
• Formula: C20 H20 O3
• Calculated formula: C20 H20 O3
• SMILES: O1/C(=C\c2ccccc2)CO[C@]21O[C@@H](CCC2)c1ccccc1.O1/C(=C\c2ccccc2)CO[C@@]21O[C@H](CCC2)c1ccccc1
• Title of publication: Synthesis of spirocyclic orthoesters by 'anomalous' rhodium(ii)-catalysed intramolecular C-H insertions.
• Authors of publication: Lombard, Fanny J.; Lepage, Romain J.; Schwartz, Brett D.; Johnston, Ryne C.; Healy, Peter C.; Krenske, Elizabeth H.; Coster, Mark J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 256 - 261
• a: 19.6052 ± 0.0007 Å
• b: 6.8504 ± 0.0002 Å
• c: 24.8223 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3333.7 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No