Crystallography Open Database

Information card for entry 4513750

Preview

Coordinates	4513750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 O S
Calculated formula	C19 H16 N2 O S
SMILES	S1C2=N[C@@H]([C@H](N2c2c1cccc2)COCC#C)c1ccccc1
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	9.8811 ± 0.0005 Å
b	10.2565 ± 0.0005 Å
c	15.4749 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1568.31 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4513750.cif
175759	2016-02-04	cif/ Updating files of 4513748, 4513749, 4513750 Original log message: Adding full bibliography for 4513748--4513750.cif.	4513750.cif
171789	2016-01-01	cif/ Adding structures of 4513750 via cif-deposit CGI script.	4513750.cif