Crystallography Open Database

Information card for entry 7222286

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Structure parameters

Formula	C20 H25 N O9 S
Calculated formula	C20 H25 N O9 S
SMILES	S(=O)(=O)(O[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@@]1(NC(=O)CC1)C(=O)OC)(C)C)c1ccc(cc1)C
Title of publication	D-Glucose Based Synthesis of Proline-Serine C-C Linked Central and Right Hand Core of Kaitocephalin-a Glutamate Receptor Antagonist
Authors of publication	Markad, Pramod R.; Rohokale, Rajendra S.; Pawar, Nitin J.; Dhavale, Dilip Dattatray
Journal of publication	RSC Adv.
Year of publication	2015
a	8.5776 ± 0.0003 Å
b	6.352 ± 0.0002 Å
c	19.1584 ± 0.0008 Å
α	90°
β	91.364 ± 0.0009°
γ	90°
Cell volume	1043.55 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1095
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222286.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222286.cif
158272	2015-09-24	cif/ Adding structures of 7222286 via cif-deposit CGI script.	7222286.cif