Information card for entry 4028965

Structure parameters

• Formula: C22 H22 N4 O5
• Calculated formula: C22 H22 N4 O5
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@@H]([C@@H]1N(n2c(=O)c3c(nc2CC)cccc3)[C@@H]1C)C.O(C(=O)c1ccc(N(=O)=O)cc1)[C@H]([C@H]1N(n2c(=O)c3c(nc2CC)cccc3)[C@H]1C)C
• 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: 9.277 ± 0.005 Å
• b: 10.25 ± 0.005 Å
• c: 11.192 ± 0.005 Å
• α: 83.586 ± 0.005°
• β: 88.685 ± 0.005°
• γ: 76.696 ± 0.005°
• Cell volume: 1029.2 ± 0.9 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: 0.1202
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No