Crystallography Open Database

Information card for entry 1503979

Preview

Coordinates	1503979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 N2 O6
Calculated formula	C19 H14 N2 O6
SMILES	C1(=O)c2c(C(=O)N1c1c(cccc1C)C(=O)O)c(ccc2)C(=O)O.C(#N)C
Title of publication	A small molecule diacid with long-term chiral memory.
Authors of publication	Rasberry, Roger D.; Wu, Xiangyang; Bullock, Brooke N.; Smith, Mark D.; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2599 - 2602
a	14.8521 ± 0.0006 Å
b	9.1835 ± 0.0003 Å
c	13.5407 ± 0.0005 Å
α	90°
β	112.831 ± 0.001°
γ	90°
Cell volume	1702.18 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0474
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503979.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503979.cif
39236	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503979 via cif-deposit CGI script.	1503979.cif