Information card for entry 4033052

Structure parameters

• Formula: C12 H16 Cl N
• Calculated formula: C12 H16 Cl N
• SMILES: [Cl-].[NH2+]1C[C@@H]2[C@H](C[C@@H]2C1)c1ccccc1.[Cl-].[NH2+]1C[C@H]2[C@@H](C[C@H]2C1)c1ccccc1
• Title of publication: Photochemical Synthesis of 3-Azabicyclo[3.2.0]heptanes: Advanced Building Blocks for Drug Discovery.
• Authors of publication: Denisenko, Aleksandr V.; Druzhenko, Tetiana; Skalenko, Yevhen; Samoilenko, Maryna; Grygorenko, Oleksandr O.; Zozulya, Sergey; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9627 - 9636
• a: 12.846 ± 0.002 Å
• b: 7.3513 ± 0.0009 Å
• c: 13.544 ± 0.002 Å
• α: 90°
• β: 116.45 ± 0.02°
• γ: 90°
• Cell volume: 1145.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1542
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No