Crystallography Open Database

Information card for entry 4101979

4101978 << 4101979 >> 4101980

Preview

Coordinates	4101979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H5 Cl N2 O4
Calculated formula	C9 H5 Cl N2 O4
SMILES	C1(=O)C(=O)c2c(ccc(c2Cl)N(=O)=O)N1C
Title of publication	Total Synthesis of the Ammosamides
Authors of publication	Chambers C. Hughes; William Fenical
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	2528 - 2529
a	6.596 ± 0.011 Å
b	13.08 ± 0.02 Å
c	11.167 ± 0.018 Å
α	90°
β	101.73 ± 0.02°
γ	90°
Cell volume	943 ± 3 Å³
Cell temperature	94 ± 2 K
Ambient diffraction temperature	94 ± 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	0.0484
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178765 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/19.	4101979.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101979.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101979.cif
24798	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101979 via cif-deposit CGI script.	4101979.cif