Crystallography Open Database

Information card for entry 4035847

Preview

Coordinates	4035847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O2 S
Calculated formula	C15 H19 N O2 S
SMILES	S1(=O)(=O)C[C@@H]2[C@H]3CN(C[C@H]3[C@@H]2C1)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	6.2978 ± 0.0007 Å
b	8.5419 ± 0.0009 Å
c	13.3191 ± 0.0012 Å
α	87.397 ± 0.008°
β	77.332 ± 0.008°
γ	76.803 ± 0.009°
Cell volume	680.59 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4035847.cif