Information card for entry 4516726

Structure parameters

• Formula: C28 H21 N3 O3
• Calculated formula: C28 H21 N3 O3
• SMILES: [C@H]1(C2=C(COC2)[C@]2(c3ccccc3C=C2)N2C(=O)N(C(=O)N12)c1ccccc1)c1ccccc1.[C@@H]1(C2=C(COC2)[C@@]2(c3ccccc3C=C2)N2C(=O)N(C(=O)N12)c1ccccc1)c1ccccc1
• Title of publication: Ruthenium-Catalyzed Cycloisomerization of 1,6-Diynes with Styryl Terminals Leading to Indenylidene Cycloalkanes
• Authors of publication: Yamamoto, Yoshihiko; Nishimura, Kei-ichiro; Shibuya, Masatoshi
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1101
• a: 8.4814 ± 0.0004 Å
• b: 13.8492 ± 0.0007 Å
• c: 19.5575 ± 0.001 Å
• α: 86.4189 ± 0.0015°
• β: 81.6947 ± 0.0013°
• γ: 73.8739 ± 0.0014°
• Cell volume: 2183.1 ± 0.19 ų
• Cell temperature: 93 ± 0.2 K
• Ambient diffraction temperature: 93 ± 0.2 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: 0.0582
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No