Crystallography Open Database

Information card for entry 7156913

Preview

Coordinates	7156913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O6 S
Calculated formula	C15 H15 N O6 S
Title of publication	Total syntheses of the bilirubin oxidation end product Z-BOX C and its isomeric form Z-BOX D.
Authors of publication	Schulze, Daniel; Traber, Juliane; Ritter, Marcel; Görls, Helmar; Pohnert, Georg; Westerhausen, Matthias
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	26
Pages of publication	6489 - 6496
a	7.7698 ± 0.0004 Å
b	9.8328 ± 0.0006 Å
c	11.4487 ± 0.0007 Å
α	68.144 ± 0.003°
β	73.035 ± 0.003°
γ	76.069 ± 0.003°
Cell volume	767.82 ± 0.08 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
225122 (current)	2019-11-08	cif/ Updating files of 7156910, 7156911, 7156912, 7156913 Original log message: Adding full bibliography for 7156910--7156913.cif.	7156913.cif
215911	2019-06-13	cif/ Adding structures of 7156910, 7156911, 7156912, 7156913 via cif-deposit CGI script.	7156913.cif