Information card for entry 1507263

Structure parameters

• Formula: C16 H21 Br Cl N O2
• Calculated formula: C16 H21 Br Cl N O2
• SMILES: C1CC[NH+]2[C@@H](CCC[C@H]12)COC(=O)c1ccc(cc1)Br.[Cl-].C1CC[NH+]2[C@H](CCC[C@@H]12)COC(=O)c1ccc(cc1)Br.[Cl-]
• Title of publication: Epoxide-initiated electrophilic cyclization of azides: a novel route for the stereoselective construction of azabicyclic ring systems and total synthesis of (+/-)-indolizidine 167B and 209D.
• Authors of publication: Reddy, P. Ganapati; Varghese, Babu; Baskaran, Sundarababu
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 583 - 585
• a: 11.517 ± 0.007 Å
• b: 7.363 ± 0.01 Å
• c: 18.932 ± 0.011 Å
• α: 90°
• β: 97.29 ± 0.06°
• γ: 90°
• Cell volume: 1592 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No