Crystallography Open Database

Information card for entry 2206991

2206990 << 2206991 >> 2206992

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2206991.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Benzaldehyde 1-(2,3,4,6-tetra-O-acetyl-β-D- galactopyranosyl)thiosemicarbazone
Formula	C22 H27 N3 O9 S
Calculated formula	C22 H27 N3 O9 S
SMILES	S=C(N[C@@H]1O[C@@H]([C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)N\N=C\c1ccccc1
Title of publication	Benzaldehyde 1-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl)thiosemicarbazone
Authors of publication	Shu-Sheng Zhang; Bo Yang; Hui-Xiang Li; Xue-Mei Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3478 - o3479
a	11.547 ± 0.005 Å
b	9.113 ± 0.004 Å
c	12.801 ± 0.005 Å
α	90°
β	101.651 ± 0.008°
γ	90°
Cell volume	1319.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1083
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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