Crystallography Open Database

Information card for entry 4033361

Preview

Coordinates	4033361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 F3 I N O3
Calculated formula	C16 H17 F3 I N O3
SMILES	Ic1c(OC)cc(OC)c([C@@]23N(CC[C@H]3CC2)C(=O)C(F)(F)F)c1.Ic1c(OC)cc(OC)c([C@]23N(CC[C@@H]3CC2)C(=O)C(F)(F)F)c1
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	9.8527 ± 0.0003 Å
b	13.2507 ± 0.0004 Å
c	13.5893 ± 0.0005 Å
α	90°
β	106.832 ± 0.004°
γ	90°
Cell volume	1698.14 ± 0.1 Å³
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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4033361.cif
205275	2018-01-17	cif/ Adding structures of 4033361 via cif-deposit CGI script.	4033361.cif