Crystallography Open Database

Information card for entry 4117307

Preview

Coordinates	4117307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H65 Cl N4 O16 S
Calculated formula	C52 H65 Cl N4 O17 S
Title of publication	Total Synthesis of [Ψ[C(=S)NH]Tpg4]Vancomycin Aglycon, [Ψ[C(=NH)NH]Tpg4]Vancomycin Aglycon, and Related Key Compounds: Reengineering Vancomycin for Dual d-Ala-d-Ala and d-Ala-d-Lac Binding
Authors of publication	Jian Xie; Akinori Okano; Joshua G. Pierce; Robert C. James; Simon Stamm; Christine M. Crane; Dale L. Boger
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1284 - 1297
a	14.745 ± 0.003 Å
b	13.978 ± 0.003 Å
c	27.529 ± 0.006 Å
α	90°
β	95.71 ± 0.03°
γ	90°
Cell volume	5646 ± 2 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178944 (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 4/11/73.	4117307.cif
74377	2013-02-26	cif/ Adding structures of 4117307 via cif-deposit CGI script.	4117307.cif