Information card for entry 7121114

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O=C1N(c2c([C@]31[C@H](C#N)[C@@H]1C[C@H]3CC1=O)cccc2)C
• Title of publication: Asymmetric [4+2] annulations to construct norcamphor scaffolds with 2-cyclopentenone via double amine-thiol catalysis.
• Authors of publication: Yang, Qian-Qian; Xiao, Wei; Du, Wei; Ouyang, Qin; Chen, Ying-Chun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1129 - 1132
• a: 7.7601 ± 0.0003 Å
• b: 11.4659 ± 0.0004 Å
• c: 14.7078 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1308.65 ± 0.08 ų
• Cell temperature: 293.47 ± 0.1 K
• Ambient diffraction temperature: 293.47 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No