Crystallography Open Database

Information card for entry 4131597

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Structure parameters

Formula	C23 H25 N O2 S
Calculated formula	C23 H25 N O2 S
SMILES	S(=O)(N/C=C/1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1)C(C)(C)C
Title of publication	New Class of Anion-Accelerated Amino-Cope Rearrangements as Gateway to Diverse Chiral Structures.
Authors of publication	Chogii, Isaac; Das, Pradipta; Fell, Jason S.; Scott, Kevin A.; Crawford, Mark N.; Houk, K. N.; Njardarson, Jon T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	37
Pages of publication	13141 - 13146
a	5.6544 ± 0.0002 Å
b	10.156 ± 0.0005 Å
c	34.5988 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1986.87 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	0.772
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131597.cif
241774	2019-11-25	cif/ Adding structures of 4131597 via cif-deposit CGI script.	4131597.cif