Crystallography Open Database

Information card for entry 4026993

Preview

Structure parameters

Formula	C8 H6 Br2 O5
Calculated formula	C8 H6 Br2 O5
SMILES	c1(cc(c(c(c1)C(=O)O)Br)C(=O)O)Br.O
Title of publication	Apical Functionalization of Chiral Heterohelicenes
Authors of publication	Sravan K. Surampudi; G. Nagarjuna; Daiki Okamoto; Piyali D. Chaudhuri; D. Venkataraman
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2074 - 2079
a	31.539 ± 0.003 Å
b	3.8967 ± 0.0004 Å
c	18.5813 ± 0.0017 Å
α	90°
β	114.991 ± 0.005°
γ	90°
Cell volume	2069.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026993.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026993.cif
81058	2013-04-13	cif/ Adding structures of 4026993 via cif-deposit CGI script.	4026993.cif