Crystallography Open Database

Information card for entry 8106909

Preview

Coordinates	8106909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H49 N O6 S
Calculated formula	C34 H49 N O6 S
SMILES	S(CC(=O)O[C@@H]1C[C@@]([C@@H](O)[C@@H]([C@]23[C@H]([C@]1([C@@H](CC2)C)C)C(=O)CC3)C)(C)C=C)C(C)(C)CNC(=O)OCc1ccccc1
Title of publication	Crystal structure of 14-((1-(benzyloxycarbonyl-amino)-2-methylpropan-2-yl)sulfanyl)acetate Mutilin, C34H49NO6S
Authors of publication	Shang, Ruofeng; Yi, Yunpeng; Liang, Jianping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	465 - 467
a	11.7112 ± 0.0008 Å
b	10.0135 ± 0.0005 Å
c	14.6411 ± 0.001 Å
α	90°
β	104.21 ± 0.007°
γ	90°
Cell volume	1664.43 ± 0.19 Å³
Cell temperature	293.33 ± 0.1 K
Ambient diffraction temperature	293.33 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
281801 (current)	2023-03-10	cif/ Adding structures of 8106909 via cif-deposit CGI script.	8106909.cif