Information card for entry 4035730

Structure parameters

• Formula: C13 H8 Cl N3 O
• Calculated formula: C13 H8 Cl N3 O
• SMILES: Clc1nc(Oc2cccc3c2nccc3)ccn1
• Title of publication: Pd/PTABS: Low Temperature Etherification of Chloroheteroarenes.
• Authors of publication: Bhilare, Shatrughn; Murthy Bandaru, Siva Sankar; Shah, Jagrut; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Kapdi, Anant R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13088 - 13102
• a: 7.852 ± 0.0009 Å
• b: 8.2413 ± 0.001 Å
• c: 9.9554 ± 0.001 Å
• α: 105.429 ± 0.009°
• β: 98.805 ± 0.009°
• γ: 111.433 ± 0.009°
• Cell volume: 555.12 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No