Information card for entry 4033363

Structure parameters

• Formula: C12 H16 Cl N
• Calculated formula: C12 H16 Cl N
• SMILES: [Cl-].[NH2+]1[C@@]2(CC[C@@H]2CC1)c1ccccc1.[Cl-].[NH2+]1[C@]2(CC[C@H]2CC1)c1ccccc1
• Title of publication: Photochemical Synthesis of 2-Azabicyclo[3.2.0]heptanes: Advanced Building Blocks for Drug Discovery. Synthesis of 2,3-Ethanoproline.
• Authors of publication: Druzhenko, Tetiana; Skalenko, Yevhen; Samoilenko, Maryna; Denisenko, Aleksandr; Zozulya, Sergey; Borysko, Petro O.; Sokolenko, Maria I.; Tarasov, Alexandr; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1394 - 1401
• a: 11.1849 ± 0.0004 Å
• b: 7.5306 ± 0.0003 Å
• c: 13.9062 ± 0.0006 Å
• α: 90°
• β: 107.21 ± 0.004°
• γ: 90°
• Cell volume: 1118.86 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No