Crystallography Open Database

Information card for entry 4026995

Preview

Structure parameters

Formula	C21 H16 Br N O5
Calculated formula	C21 H16 Br N O5
SMILES	c1(cc(c(c(c1)C(=O)O)N(c1ccccc1)c1c(cccc1)OC)C(=O)O)Br
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	8.7822 ± 0.0002 Å
b	10.8031 ± 0.0002 Å
c	10.989 ± 0.0002 Å
α	85.777 ± 0.001°
β	82.92 ± 0.001°
γ	82.235 ± 0.001°
Cell volume	1023.42 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0551
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4026995.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4026995.cif
81060	2013-04-13	cif/ Adding structures of 4026995 via cif-deposit CGI script.	4026995.cif