Crystallography Open Database

Information card for entry 7158151

Preview

Coordinates	7158151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O7 S
Calculated formula	C14 H11 N O7 S
SMILES	S(=O)(=O)(Oc1c(O)c(N(=O)=O)ccc1C=O)c1ccc(cc1)C
Title of publication	Solid-phase synthesis of coralmycin A/<i>epi</i>-coralmycin A and desmethoxycoralmycin A.
Authors of publication	Hawkins, Paige M. E.; Liu, Dennis Y.; Linington, Roger G.; Payne, Richard J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	28
Pages of publication	6291 - 6300
a	10.61747 ± 0.00019 Å
b	13.02984 ± 0.00015 Å
c	10.52228 ± 0.00016 Å
α	90°
β	101.882 ± 0.0016°
γ	90°
Cell volume	1424.5 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0358
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268915 (current)	2021-09-06	cif/ Updating files of 7158151 Original log message: Adding full bibliography for 7158151.cif.	7158151.cif
266835	2021-07-01	cif/ Adding structures of 7158151 via cif-deposit CGI script.	7158151.cif