Crystallography Open Database

Information card for entry 1549663

Preview

Coordinates	1549663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O3 S
Calculated formula	C22 H21 N O3 S
SMILES	S(=O)(=O)([C@H]1C[C@@H](Nc2c1cc(OC)cc2)c1ccccc1)c1ccccc1.S(=O)(=O)([C@@H]1C[C@H](Nc2c1cc(OC)cc2)c1ccccc1)c1ccccc1
Title of publication	Photocatalytic reverse polarity Povarov reaction.
Authors of publication	Leitch, Jamie A.; Fuentes de Arriba, Angel L.; Tan, Joanne; Hoff, Oskar; Martínez, Carlos M; Dixon, Darren J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	32
Pages of publication	6653 - 6658
a	9.3819 ± 0.0002 Å
b	10.3076 ± 0.0002 Å
c	10.6318 ± 0.0003 Å
α	90.7648 ± 0.0007°
β	114.212 ± 0.0009°
γ	100.138 ± 0.001°
Cell volume	918.87 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0449
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for all reflections	0.0982
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.0045
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
228670 (current)	2019-11-17	cif/ Updating files of 1549663 Original log message: Adding full bibliography for 1549663.cif.	1549663.cif
208890	2018-07-07	cif/ Adding structures of 1549663 via cif-deposit CGI script.	1549663.cif