Crystallography Open Database

Information card for entry 4113673

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Structure parameters

Formula	C27 H27 N O4 S
Calculated formula	C27 H27 N O4 S
Title of publication	An Expedient Phosphine-Catalyzed [4 + 2] Annulation: Synthesis of Highly Functionalized Tetrahydropyridines
Authors of publication	Xue-Feng Zhu; Jie Lan; Ohyun Kwon
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4716 - 4717
a	27.428 ± 0.01 Å
b	11.752 ± 0.004 Å
c	14.272 ± 0.005 Å
α	90°
β	93.14 ± 0.007°
γ	90°
Cell volume	4593 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
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.	4113673.cif
178907	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 4/11/36.	4113673.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113673.cif
66939	2012-09-17	cif/ Adding structures of 4113673 via cif-deposit CGI script.	4113673.cif