Information card for entry 1554878

Structure parameters

• Common name: JSGP952CRIS
• Chemical name: ((1S,5S,6Z,8Z)-cyclonona-6,8-diene-1,5-diyl)bis(methylene) bis(((S)-1-phenylethyl)carbamate)
• Formula: C29 H36 N2 O4
• Calculated formula: C29 H36 N2 O4
• SMILES: [C@@H]1(/C=C\C=C/[C@@H](CCC1)COC(=O)N[C@@H](C)c1ccccc1)COC(=O)N[C@@H](C)c1ccccc1
• Title of publication: A two-step, stereoselective synthesis of nine- and ten-membered carbocycles from phthalates.
• Authors of publication: Prado, Gustavo; Veiga, Alberte X.; Fernández-Nieto, Fernando; Paleo, M. Rita; Sardina, F. Javier
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2054 - 2057
• a: 8.527 ± 0.0004 Å
• b: 16.7982 ± 0.0007 Å
• c: 9.3056 ± 0.0004 Å
• α: 90°
• β: 102.717 ± 0.003°
• γ: 90°
• Cell volume: 1300.22 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No