Crystallography Open Database

Information card for entry 4513749

Preview

Coordinates	4513749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N O3 S
Calculated formula	C30 H25 N O3 S
SMILES	S(=O)(=O)(N1C(=O)[C@H]([C@@H](C=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	A Recyclable, Immobilized Analogue of Benzotetramisole for Catalytic Enantioselective Domino Michael Addition/Cyclization Reactions in Batch and Flow
Authors of publication	Izquierdo, Javier; Pericàs, Miquel A.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	348
a	5.9234 ± 0.0003 Å
b	17.5385 ± 0.0009 Å
c	11.7578 ± 0.0005 Å
α	90°
β	95.5438 ± 0.0011°
γ	90°
Cell volume	1215.78 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
175759 (current)	2016-02-04	cif/ Updating files of 4513748, 4513749, 4513750 Original log message: Adding full bibliography for 4513748--4513750.cif.	4513749.cif
171788	2016-01-01	cif/ Adding structures of 4513749 via cif-deposit CGI script.	4513749.cif