Crystallography Open Database

Information card for entry 8107207

Preview

Coordinates	8107207.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(N-acetyl-5-bromo-4-chloro-3-indoxyl)-2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside
Formula	C24 H26 Br Cl N O11.5
Calculated formula	C24 H26 Br Cl N O11.5
Title of publication	Crystal structure of (2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-((1-acetyl-5-bromo-4-chloro-1H-indol-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate hemihydrate C24H25BrClNO11
Authors of publication	Liu, Yucong; Wang, Pingqiao; Ding, Haixin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	755 - 757
a	28.914 ± 0.005 Å
b	7.9349 ± 0.0014 Å
c	13.062 ± 0.002 Å
α	90°
β	114.867 ± 0.003°
γ	90°
Cell volume	2719 ± 0.8 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
283772 (current)	2023-05-15	cif/ Adding structures of 8107207 via cif-deposit CGI script.	8107207.cif