Information card for entry 4028966

Structure parameters

• Formula: C16 H21 N3 O2
• Calculated formula: C16 H21 N3 O2
• SMILES: O[C@@H](C)[C@@]1(C)N(n2c(=O)c3c(nc2CC)cccc3)[C@@H]1C.O[C@H](C)[C@]1(C)N(n2c(=O)c3c(nc2CC)cccc3)[C@H]1C
• Title of publication: Diastereoselective Control Through Hydrogen Bonding in the Aziridination of the Chiral Allylic Alcohols by Acetoxyaminoquinazolinone
• Authors of publication: Cakici, Murat; Karabuga, Semistan; Kilic, Hamdullah; Ulukanli, Sabri; Şahin, Ertan; Sevin, Fatma
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 24
• Pages of publication: 9452 - 9459
• a: 8.2049 ± 0.0002 Å
• b: 8.9126 ± 0.0001 Å
• c: 11.0202 ± 0.0001 Å
• α: 72.415 ± 0.004°
• β: 87.435 ± 0.004°
• γ: 85.548 ± 0.005°
• Cell volume: 765.71 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No