Crystallography Open Database

Information card for entry 4117480

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Structure parameters

Formula	C29 H37 N3 O2 S
Calculated formula	C29 H37 N3 O2 S
SMILES	S(=O)(=O)(N(C1=NC2(N(C=C1c1ccccc1)C1CCCCC1)CCCCC2)C)c1ccc(cc1)C
Title of publication	Regioselective Ring Expansion of 2,4-Diiminoazetidines via Cleavage of C-N and C(sp3)-H Bonds: Efficient Construction of 2,3-Dihydropyrimidinesulfonamides
Authors of publication	Yang Wang; Yue Chi; Wen-Xiong Zhang; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2926 - 2929
a	6.3036 ± 0.0012 Å
b	28.939 ± 0.006 Å
c	14.11 ± 0.003 Å
α	90°
β	92.971 ± 0.003°
γ	90°
Cell volume	2570.5 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117480.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117480.cif
178945	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/74.	4117480.cif
74579	2013-03-01	cif/ Adding structures of 4117480 via cif-deposit CGI script.	4117480.cif