Crystallography Open Database

Information card for entry 4027374

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Structure parameters

Formula	C28 H25 N O2 S
Calculated formula	C28 H25 N O2 S
SMILES	S(=O)(=O)(N1Cc2ccccc2CC1c1ccc(cc1)c1ccccc1)c1ccc(cc1)C
Title of publication	C-H Bond Functionalization via Hydride Transfer: Formation of α-Arylated Piperidines and 1,2,3,4-Tetrahydroisoquinolines via Stereoselective Intramolecular Amination of Benzylic C-H Bonds
Authors of publication	Paul A. Vadola; Ignacio Carrera; Dalibor Sames
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6689 - 6702
a	27.9292 ± 0.0015 Å
b	8.1522 ± 0.0004 Å
c	19.4546 ± 0.001 Å
α	90°
β	92.986 ± 0.001°
γ	90°
Cell volume	4423.5 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0471
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027374.cif
178452	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027374.cif
81456	2013-04-15	cif/ Adding structures of 4027374 via cif-deposit CGI script.	4027374.cif