Crystallography Open Database

Information card for entry 4033363

Preview

Coordinates	4033363.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
227616 (current)	2019-11-12	cif/ Updating files of 4033361, 4033362, 4033363 Original log message: Adding full bibliography for 4033361--4033363.cif.	4033363.cif
205277	2018-01-17	cif/ Adding structures of 4033363 via cif-deposit CGI script.	4033363.cif