Crystallography Open Database

Information card for entry 1557040

Preview

Coordinates	1557040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 Br2 N2 O
Calculated formula	C17 H10 Br2 N2 O
SMILES	Brc1ccc2c(C(=O)c3c[nH]c4c3ccc(Br)c4)c[nH]c2c1
Title of publication	Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A-D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis.
Authors of publication	Sala, Samuele; Nealon, Gareth L.; Sobolev, Alexandre N.; Fromont, Jane; Gomez, Oliver; Flematti, Gavin R.
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	1
Pages of publication	105 - 110
a	10.0349 ± 0.0004 Å
b	8.3874 ± 0.0004 Å
c	17.4347 ± 0.0008 Å
α	90°
β	91.005 ± 0.004°
γ	90°
Cell volume	1467.2 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247537 (current)	2020-02-04	cif/ Updating files of 1557040 Original log message: Adding full bibliography for 1557040.cif.	1557040.cif
246843	2020-01-15	cif/ Adding structures of 1557040 via cif-deposit CGI script.	1557040.cif