Crystallography Open Database

Information card for entry 4035841

Preview

Coordinates	4035841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Cl N O4 S
Calculated formula	C13 H12 Cl N O4 S
SMILES	ClS(=O)(=O)[C@@H]1C[C@H]2C(=O)N(C(=O)[C@@H]12)Cc1ccccc1.ClS(=O)(=O)[C@H]1C[C@@H]2C(=O)N(C(=O)[C@H]12)Cc1ccccc1
Title of publication	[2+2]-Photocycloaddition of N-Benzylmaleimide to Alkenes As an Approach to Functional 3-Azabicyclo[3.2.0]heptanes.
Authors of publication	Skalenko, Yevhen A.; Druzhenko, Tetiana V.; Denisenko, Aleksandr V.; Samoilenko, Maryna V.; Dacenko, Oleksandr P.; Trofymchuk, Serhii A.; Grygorenko, Oleksandr O.; Tolmachev, Andrey A.; Mykhailiuk, Pavel K.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6275 - 6289
a	29.204 ± 0.003 Å
b	5.9824 ± 0.0006 Å
c	18.1623 ± 0.0017 Å
α	90°
β	120.993 ± 0.014°
γ	90°
Cell volume	2720.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1087
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
227260 (current)	2019-11-11	cif/ Adding structures of 4035841, 4035842, 4035843, 4035844, 4035845, 4035846, 4035847, 4035848 via cif-deposit CGI script.	4035841.cif