Crystallography Open Database

Information card for entry 4026994

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Structure parameters

Formula	C23 H20 Br N O5
Calculated formula	C23 H20 Br N O5
SMILES	c1(cc(cc(c1N(c1ccccc1)c1ccccc1OC)C(=O)OC)Br)C(=O)OC
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	11.3754 ± 0.0003 Å
b	18.5764 ± 0.0006 Å
c	10.7773 ± 0.0002 Å
α	90°
β	105.779 ± 0.002°
γ	90°
Cell volume	2191.58 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4026994.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.	4026994.cif
81059	2013-04-13	cif/ Adding structures of 4026994 via cif-deposit CGI script.	4026994.cif