Information card for entry 1504504

Structure parameters

• Common name: compound_12
• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: Brc1nc([C@H](O)c2ccccc2)ccc1
• Title of publication: Copper-catalyzed synthesis of enantioenriched tetraarylethanes.
• Authors of publication: Jen, Wendy S.; Truppo, Matthew D.; Amos, Deborah; Devine, Paul; McNevin, Michael; Biba, Mirlinda; Campos, Kevin R.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 741 - 744
• a: 8.7335 ± 0.0006 Å
• b: 9.1351 ± 0.0006 Å
• c: 13.4992 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1076.99 ± 0.13 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No