Information card for entry 7119502

Structure parameters

• Chemical name: 4-methoxy-6-oxo-5,8,9,10,11,11a-hexahydro-6H- pyrido[1,2-c]quinazolin-10-yl acetate
• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: O(c1c2NC(=O)N3[C@H](C[C@@H](OC(=O)C)CC3)c2ccc1)C.O(c1c2NC(=O)N3[C@@H](C[C@H](OC(=O)C)CC3)c2ccc1)C
• Title of publication: Acetic acid-promoted cascade N-acyliminium ion/aza-Prins cyclization: stereoselective synthesis of functionalized fused tricyclic piperidines.
• Authors of publication: Sawant, Rajiv T.; Stevens, Marc Y.; Odell, Luke R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 2110 - 2113
• a: 9.2808 ± 0.0003 Å
• b: 13.3894 ± 0.0005 Å
• c: 23.6283 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2936.16 ± 0.18 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.2445
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.3197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No