Information card for entry 4033362

Structure parameters

• Formula: C10 H14 Cl N S
• Calculated formula: C10 H14 Cl N S
• SMILES: [Cl-].s1cccc1[C@@]12[NH2+]CC[C@H]2CC1
• 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: 7.3724 ± 0.0015 Å
• b: 7.3724 ± 0.0015 Å
• c: 20.222 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1598
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No