Crystallography Open Database

Information card for entry 1552948

Preview

Coordinates	1552948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H12 Br2 N2 O6
Calculated formula	C26 H12 Br2 N2 O6
SMILES	Brc1c(c2c(oc3c2c2ccc4oc(N(=O)=O)c(c4c2cc3)c2c(Br)cccc2)N(=O)=O)cccc1
Title of publication	Bidirectional enantioselective synthesis of bis-benzofuran atropisomeric oligoarenes featuring two distal C-C stereogenic axes.
Authors of publication	Bao, Xiaoze; Rodriguez, Jean; Bonne, Damien
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	2
Pages of publication	403 - 408
a	7.355 ± 0.0004 Å
b	12.9923 ± 0.0007 Å
c	24.5807 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2348.9 ± 0.2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0655
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
250228 (current)	2020-04-05	cif/ Updating files of 1552948, 1552949 Original log message: Adding full bibliography for 1552948--1552949.cif.	1552948.cif
247646	2020-02-04	cif/ Updating files of 1552948, 1552949 Original log message: Adding full bibliography for 1552948--1552949.cif.	1552948.cif
231103	2019-11-21	cif/ Adding structures of 1552948, 1552949 via cif-deposit CGI script.	1552948.cif