Crystallography Open Database

Information card for entry 4117600

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Structure parameters

Formula	C25 H32 N4 O9 S
Calculated formula	C25 H32 N4 O9 S
SMILES	S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1([C@@H]([C@@H](C(=C([C@@H]1CC)CC)C)C)C)Cc1ccccc1.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[NH+]1([C@H]([C@H](C(=C([C@H]1CC)CC)C)C)C)Cc1ccccc1
Title of publication	Highly Diastereoselective Synthesis of Tetrahydropyridines by a C-H Activation-Cyclization-Reduction Cascade
Authors of publication	Simon Duttwyler; Colin Lu; Arnold L. Rheingold; Robert G. Bergman; Jonathan A. Ellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4064 - 4067
a	8.5613 ± 0.0006 Å
b	14.7639 ± 0.001 Å
c	20.8596 ± 0.0014 Å
α	90°
β	95.554 ± 0.001°
γ	90°
Cell volume	2624.2 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4117600.cif
178947	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 4/11/76.	4117600.cif
74721	2013-03-03	cif/ Adding structures of 4117600 via cif-deposit CGI script.	4117600.cif