Crystallography Open Database

Information card for entry 4514071

Preview

Coordinates	4514071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 Br N2 O2
Calculated formula	C25 H19 Br N2 O2
SMILES	Brc1ccc([C@H]2[C@@H](C(=O)Oc3c2c(C)nn3c2ccccc2)c2ccccc2)cc1
Title of publication	Asymmetric [4 + 2] Annulation Reactions Catalyzed by a Robust, Immobilized Isothiourea
Authors of publication	Wang, Shoulei; Izquierdo, Javier; Rodríguez-Escrich, Carles; Pericàs, Miquel A.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	4
Pages of publication	2780
a	9.5611 ± 0.0008 Å
b	9.7674 ± 0.0007 Å
c	44.019 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4110.8 ± 0.5 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	0.0775
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
196109 (current)	2017-05-05	cif/ Updating files of 4514071, 4514072 Original log message: Adding full bibliography for 4514071--4514072.cif.	4514071.cif
194430	2017-03-23	cif/ Adding structures of 4514071 via cif-deposit CGI script.	4514071.cif