Information card for entry 7151619

Structure parameters

• Formula: C21 H17 N O
• Calculated formula: C21 H17 N O
• SMILES: c1cc2C(=O)N(Cc2cc1c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of benzo-fused lactams and lactones via Ru(II)-catalyzed cycloaddition of amide- and ester-tethered alpha,omega-diynes with terminal alkynes: electronic directing effect of internal conjugated carbonyl group.
• Authors of publication: Yamamoto, Yoshihiko; Kinpara, Keisuke; Saigoku, Tomoaki; Nishiyama, Hisao; Itoh, Kenji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1287 - 1294
• a: 8.3987 ± 0.0006 Å
• b: 5.7449 ± 0.0004 Å
• c: 15.9653 ± 0.0012 Å
• α: 90°
• β: 90.774 ± 0.001°
• γ: 90°
• Cell volume: 770.25 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.719
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No