Crystallography Open Database

Information card for entry 4123939

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Structure parameters

Formula	C25 H34 N2 O4 S2
Calculated formula	C25 H34 N2 O4 S2
SMILES	c1(ccc(cc1)C)S(=O)(=O)N1[C@@H]([C@H](CC2(C1)CCN(CC2)S(=O)(=O)c1ccc(cc1)C)C)C.c1(ccc(cc1)C)S(=O)(=O)N1[C@H]([C@@H](CC2(C1)CCN(CC2)S(=O)(=O)c1ccc(cc1)C)C)C
Title of publication	Expedient Access to 2,3-Dihydropyridines from Unsaturated Oximes by Rh(III)-Catalyzed C-H Activation.
Authors of publication	Romanov-Michailidis, Fedor; Sedillo, Kassandra F.; Neely, Jamie M.; Rovis, Tomislav
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	28
Pages of publication	8892 - 8895
a	16.7657 ± 0.0019 Å
b	8.6793 ± 0.0012 Å
c	17.034 ± 0.002 Å
α	90°
β	94.282 ± 0.006°
γ	90°
Cell volume	2471.8 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1088
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1838
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123939.cif
152855	2015-08-05	cif/ Updating files of 4123939, 4123940 Original log message: Adding full bibliography for 4123939--4123940.cif.	4123939.cif
141431	2015-07-09	cif/ Adding structures of 4123939 via cif-deposit CGI script.	4123939.cif