Crystallography Open Database

Information card for entry 1520347

1520346 << 1520347 >> 1520348

Preview

Coordinates	1520347.cif
External links	PubChem

Structure parameters

Formula	C14 H17 N O8
Calculated formula	C14 H17 N O8
SMILES	[C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)NC(=O)c1ccccc1C(=O)O)O
Title of publication	N-((2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)- phthalamic acid
Authors of publication	Tizzard, Graham J.; Hursthouse, Michael B.; Croft, Anna K.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	871
a	4.755 ± 0.0001 Å
b	12.4624 ± 0.0003 Å
c	24.784 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1468.67 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0618
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520347.cif
138350	2015-06-05	cif/ Adding structures of 1520347 via cif-deposit CGI script.	1520347.cif