Crystallography Open Database

Information card for entry 1549661

Preview

Coordinates	1549661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O4 S
Calculated formula	C20 H26 N2 O4 S
SMILES	c1cccc2c1nc(c(n2)C)SC[C@H]1OC(O[C@@H]1[C@@H]1COC(O1)(C)C)(C)C.c1cccc2c1nc(c(n2)C)SC[C@@H]1OC(O[C@H]1[C@H]1COC(O1)(C)C)(C)C
Title of publication	Crystal Structure of 2-S-(1′-Deoxy-2′,3′:4′,5′-di-O-isopropylidene-D,L-xylit-1′-ylthio)-3-methylquinoxaline
Authors of publication	Mondieig, D.; Négrier, Ph.; Léger, J. M.; Massip, S.; Benali, B.; Jermoumi, C.; Lakhrissi, B.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2010
Journal volume	26
Pages of publication	1
a	14.59 ± 0.003 Å
b	9.6772 ± 0.0019 Å
c	28.074 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3963.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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