Crystallography Open Database

Information card for entry 2242103

Preview

Coordinates	2242103.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Nitrophenyl 6-<i>O</i>-ethyl-β-<i>D</i>-galactopyranoside monohydrate
Formula	C14 H21 N O9
Calculated formula	C14 H21 N O9
SMILES	O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)COCC)c1ccc(N(=O)=O)cc1.O
Title of publication	Crystal structure of 4-nitrophenyl 6-<i>O</i>-ethyl-β-<small>D</small>-galactopyranoside monohydrate
Authors of publication	Silva, Bruno Leonardo; Alves, Ricardo José; Speziali, Nivaldo Lúcio
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	598 - 601
a	5.1628 ± 0.0003 Å
b	8.1593 ± 0.0003 Å
c	38.5755 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1624.99 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0589
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
196535 (current)	2017-05-06	cif/ Adding structures of 2242103 via cif-deposit CGI script.	2242103.cif