Information card for entry 1540600

Structure parameters

• Formula: C29 H18 Cl N O
• Calculated formula: C29 H18 Cl N O
• SMILES: Clc1ccc(c2nc3c4c(C(=C(Oc4c2)c2ccccc2)c2ccccc2)ccc3)cc1
• Title of publication: Ruthenium(II) Catalyzed Regiospecific C-H/O-H Annulations of Directing Arenes via Weak Coordination.
• Authors of publication: Banerjee, Arghya; Santra, Sourav Kumar; Mohanta, Prakash Ranjan; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5678 - 5681
• a: 9.6188 ± 0.0004 Å
• b: 10.5071 ± 0.0004 Å
• c: 11.1216 ± 0.0004 Å
• α: 94.256 ± 0.002°
• β: 104.939 ± 0.002°
• γ: 102.615 ± 0.002°
• Cell volume: 1049.6 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No