Information card for entry 1507569

Structure parameters

• Formula: C14 H15 N3 O
• Calculated formula: C14 H15 N3 O
• SMILES: O=C(NCc1ccccc1)[C@@H]1[C@@H](n2nccc2)C1.O=C(NCc1ccccc1)[C@H]1[C@H](n2nccc2)C1
• Title of publication: Formal nucleophilic substitution of bromocyclopropanes with azoles.
• Authors of publication: Ryabchuk, Pavel; Rubina, Marina; Xu, Jack; Rubin, Michael
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1752 - 1755
• a: 13.1836 ± 0.0003 Å
• b: 5.4727 ± 0.0001 Å
• c: 8.6078 ± 0.0002 Å
• α: 90°
• β: 92.362 ± 0.002°
• γ: 90°
• Cell volume: 620.52 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No