Information card for entry 7132915

Structure parameters

• Formula: C16 H11 N3 O
• Calculated formula: C16 H11 N3 O
• SMILES: Oc1ccc2c(cccc2)c1n1nc2ccccc2n1
• 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: 3.741 Å
• b: 17.187 Å
• c: 18.371 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1181.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No