Crystallography Open Database

Information card for entry 4037039

Preview

Coordinates	4037039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 N2 O6
Calculated formula	C42 H66 N2 O6
Title of publication	Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; a Virulence Factor of Mycobacterium tuberculosis.
Authors of publication	Buter, Jeffrey; Heijnen, Dorus; Wan, Ieng Chim; Bickelhaupt, F. Matthias; Young, David C.; Otten, Edwin; Moody, D. Branch; Minnaard, Adriaan J.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6686 - 6696
a	10.1677 ± 0.0006 Å
b	10.2037 ± 0.0005 Å
c	10.2235 ± 0.0006 Å
α	90°
β	111.168 ± 0.002°
γ	90°
Cell volume	989.1 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
235593 (current)	2019-11-23	cif/ Adding structures of 4037039 via cif-deposit CGI script.	4037039.cif