Crystallography Open Database

Information card for entry 7224163

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Structure parameters

Formula	C33 H40 N4 O8 S2
Calculated formula	C33 H40 N4 O8 S2
SMILES	S1(=O)(=O)N(c2ccccc2C(=C1C(C1=C(O)c2ccccc2N(S1(=O)=O)CC)c1ccc(N(=O)=O)cc1)[O-])CC.[NH+](CC)(CC)CC
Title of publication	Peculiarities of 2-amino-3-R-4-aryl-4H-pyranes multicomponent synthesis derived from 1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide
Authors of publication	Lega, Dmitry A.; Gorobets, Nikolay Yu.; Chernykh, Valentine P.; Shishkina, Svetlana V.; Shemchuk, Leonid A.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	19
Pages of publication	16087
a	13.1522 ± 0.0007 Å
b	23.4963 ± 0.0016 Å
c	11.0242 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3406.8 ± 0.3 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	0.1489
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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.	7224163.cif
176290	2016-02-09	cif/ Adding structures of 7224162, 7224163 via cif-deposit CGI script.	7224163.cif