Crystallography Open Database

Information card for entry 8104978

Preview

Coordinates	8104978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H49 N3 O6 S
Calculated formula	C32 H49 N3 O6 S
SMILES	S(CC(=O)O[C@H]1[C@]2([C@H]3[C@]([C@H]([C@H](O)[C@@](C=C)(C)C1)C)(CCC3=O)CC[C@H]2C)C)c1nc(N2CCC(O)CC2)cc(n1)C.O
Title of publication	Crystal structure of 14-O-[(4-(4-hydroxypiperidine-1-yl)-6-methylpyrimidine-2-yl)thioacetyl]-mutilin monohydrate, C32H49N3O6S
Authors of publication	Liu, Si-Jie; Fan, Yuan; Shang, Ruofeng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	125 - 127
a	9.2618 ± 0.0002 Å
b	12.4066 ± 0.0002 Å
c	27.2256 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3128.42 ± 0.1 Å³
Cell temperature	173.2 ± 0.1 K
Ambient diffraction temperature	173.2 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274172 (current)	2022-03-31	cif/ Adding structures of 8104978 via cif-deposit CGI script.	8104978.cif