Crystallography Open Database

Information card for entry 4514358

Preview

Coordinates	4514358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27.67 Br N2 O1.33
Calculated formula	C30 H27 Br N2 O1.33333
Title of publication	Isothiourea-Catalyzed Enantioselective Addition of 4-Nitrophenyl Esters to Iminium Ions
Authors of publication	Arokianathar, Jude N.; Frost, Aileen B.; Slawin, Alexandra M. Z.; Stead, Darren; Smith, Andrew D.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1153
a	14.476 ± 0.003 Å
b	17.657 ± 0.004 Å
c	18.147 ± 0.004 Å
α	81.051 ± 0.014°
β	77.873 ± 0.012°
γ	82.012 ± 0.013°
Cell volume	4452.5 ± 1.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.2852
Residual factor for significantly intense reflections	0.1239
Weighted residual factors for significantly intense reflections	0.2958
Weighted residual factors for all reflections included in the refinement	0.4058
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206125 (current)	2018-02-04	cif/ Updating files of 4514357, 4514358 Original log message: Adding full bibliography for 4514357--4514358.cif.	4514358.cif
205130	2018-01-13	cif/ Adding structures of 4514358 via cif-deposit CGI script.	4514358.cif