Crystallography Open Database

Information card for entry 1554464

Preview

Coordinates	1554464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N O3 S
Calculated formula	C22 H25 N O3 S
SMILES	N1(CC[C@]2([C@H]1Cc1ccccc1)C(=O)CCC2)S(=O)(=O)c1ccc(cc1)C.N1(CC[C@@]2([C@@H]1Cc1ccccc1)C(=O)CCC2)S(=O)(=O)c1ccc(cc1)C
Title of publication	Spirocyclization of keto-ynesulfonamides promoted by quaternary ammonium salts
Authors of publication	Beltran, Frédéric; Andna, Lucile; Miesch, Laurence
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	3
Pages of publication	373
a	7.6023 ± 0.0004 Å
b	7.8229 ± 0.0004 Å
c	16.7412 ± 0.0009 Å
α	85.307 ± 0.002°
β	84.129 ± 0.002°
γ	85.07 ± 0.002°
Cell volume	984.06 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0583
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
237254 (current)	2019-11-24	cif/ Adding structures of 1554463, 1554464, 1554465, 1554466 via cif-deposit CGI script.	1554464.cif