Information card for entry 1508633

Structure parameters

• Common name: BENZOPYRANO[4,3-B]-1,4-OXAZIN
• Chemical name: TETRAHYDRO-4-PROPYL-2H,5H-[1]BENZOPYRANO[4,3-B]-1,4-OXAZIN
• Formula: C15 H21 N O3
• Calculated formula: C15 H21 N O3
• SMILES: O(C)c1cc2[C@H]3OCCN([C@@H]3COc2cc1)CCC
• Title of publication: Ru(CO)-salen-catalyzed synthesis of enantiopure aziridinyl ketones and formal asymmetric synthesis of (+)-PD 128907.
• Authors of publication: Fukunaga, Yasuaki; Uchida, Tatsuya; Ito, Yutaro; Matsumoto, Kenji; Katsuki, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4658 - 4661
• a: 9.2967 ± 0.0013 Å
• b: 4.9715 ± 0.0007 Å
• c: 14.604 ± 0.002 Å
• α: 90°
• β: 96.137 ± 0.002°
• γ: 90°
• Cell volume: 671.11 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No