Crystallography Open Database

Information card for entry 4124236

Preview

Structure parameters

Formula	C23 H37 N O2 S
Calculated formula	C23 H37 N O2 S
SMILES	c1(ccc(cc1)S(=O)(=O)N1CC2(C[C@H]([C@@H]1C)C)CCC(CC2)C(C)(C)C)C.c1(ccc(cc1)S(=O)(=O)N1CC2(C[C@@H]([C@H]1C)C)CCC(CC2)C(C)(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	7.0637 ± 0.0014 Å
b	10.933 ± 0.002 Å
c	15.053 ± 0.003 Å
α	104.402 ± 0.007°
β	90.537 ± 0.007°
γ	96.735 ± 0.007°
Cell volume	1117.3 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1371
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4124236.cif
152752	2015-08-04	cif/ Adding structures of 4124236 via cif-deposit CGI script.	4124236.cif