Information card for entry 7132916

Structure parameters

• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: Oc1c(n2nc3c(c2)cccc3)c2c(cccc2)cc1
• Title of publication: Rh(II)-catalysed <i>N</i>²-selective arylation of benzotriazoles and indazoles using quinoid carbenes <i>via</i> 1,5-H shift.
• Authors of publication: Sarkar, Souradip; Bhunya, Sourav; Pan, Subarna; Datta, Arnadeep; Roy, Lisa; Samanta, Rajarshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 35
• Pages of publication: 4727 - 4730
• a: 11.511 ± 0.004 Å
• b: 10.247 ± 0.003 Å
• c: 21.356 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No