Information card for entry 7131808

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: c1cccc2c1c1c(c3c2c(ccc3)O)C(C)(C)OC1
• Title of publication: Pd-Catalyzed Regioselective Rollover Dual C-H Annulation Cascade: Facile Approach to phenanthrene derivatives
• Authors of publication: Naveen Kumar, Muniganti; Suresh, Vavilapalli; Nagi Reddy, Attunuri; Nanubolu, Jagadesh Babu; Maddi, Sridhar Reddy
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.6943 ± 0.0004 Å
• b: 14.0544 ± 0.0006 Å
• c: 10.9983 ± 0.0005 Å
• α: 90°
• β: 116.296 ± 0.0018°
• γ: 90°
• Cell volume: 1343.43 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No