Crystallography Open Database

Information card for entry 7156910

Preview

Coordinates	7156910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O7 S
Calculated formula	C15 H17 N O7 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	7.2163 ± 0.0002 Å
b	12.4415 ± 0.0002 Å
c	17.8306 ± 0.0004 Å
α	90°
β	96.925 ± 0.001°
γ	90°
Cell volume	1589.18 ± 0.06 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0569
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.204
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.	7156910.cif
215911	2019-06-13	cif/ Adding structures of 7156910, 7156911, 7156912, 7156913 via cif-deposit CGI script.	7156910.cif