Crystallography Open Database

Information card for entry 4029757

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Structure parameters

Formula	C30 H32 N2 O6 S4
Calculated formula	C30 H32 N2 O6 S4
Title of publication	Anion receptors containing thiazine-1,1-dioxide heterocycles as hydrogen bond donors.
Authors of publication	Wang, Hong-Bo; Wisner, James A.; Jennings, Michael C.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	50
a	9.1096 ± 0.0003 Å
b	13.0878 ± 0.0005 Å
c	14.0139 ± 0.0006 Å
α	93.832 ± 0.002°
β	101.26 ± 0.002°
γ	104.981 ± 0.002°
Cell volume	1570.77 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029757.cif
178476	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029757.cif
120279	2014-07-14	cif/ Adding structures of 4029757 via cif-deposit CGI script.	4029757.cif