Information card for entry 7235697

Structure parameters

• Common name: phenanthrene
• Chemical name: methyl 1-phenylphenanthrene-3-carboxylate
• Formula: C22 H16 O2
• Calculated formula: C22 H16 O2
• Title of publication: The Baylis‒Hillman acetates in organic synthesis: Unprecedented sodium nitrite induced intramolecular Friedel‒Crafts cyclization of secondary nitro compounds
• Authors of publication: Basavaiah, Deevi; Reddy, Daggula Mallikarjuna
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 46
• Pages of publication: 23966
• a: 11.092 ± 0.004 Å
• b: 17.545 ± 0.006 Å
• c: 17.517 ± 0.005 Å
• α: 90°
• β: 110.638 ± 0.018°
• γ: 90°
• Cell volume: 3190.2 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No