Crystallography Open Database

Information card for entry 4111124

Preview

Coordinates	4111124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Br O6
Calculated formula	C11 H13 Br O6
SMILES	BrC1=C(C(=O)[C@]2(O[C@H]2C21OCCCO2)CO)CO
Title of publication	Total Synthesis of the Diazobenzofluorene Antibiotic (-)-Kinamycin C1
Authors of publication	Xiaoguang Lei; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14790 - 14791
a	8.2717 ± 0.0006 Å
b	8.2798 ± 0.0005 Å
c	9.1507 ± 0.0007 Å
α	72.459 ± 0.003°
β	88.762 ± 0.004°
γ	75.142 ± 0.003°
Cell volume	576.54 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178882 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/11.	4111124.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111124.cif
102833	2014-02-24	cif/4 Fixing several formula and Z values.	4111124.cif
60648	2012-06-15	cif/ Adding structures of 4111124 via cif-deposit CGI script.	4111124.cif