Crystallography Open Database

Information card for entry 1554452

Preview

Coordinates	1554452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N O2 S
Calculated formula	C26 H23 N O2 S
SMILES	S(=O)(=O)(N1Cc2ccccc2[C@H]2CC[C@@]32c2ccccc2C=C13)c1ccc(cc1)C.S(=O)(=O)(N1Cc2ccccc2[C@@H]2CC[C@]32c2ccccc2C=C13)c1ccc(cc1)C
Title of publication	Gold-catalyzed ring enlargement and cycloisomerization of alkynylamide tethered alkylidenecyclopropanes
Authors of publication	Zhang, Jia-hao; Wei, Yin; Shi, Min
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	20
Pages of publication	2980
a	10.875 ± 0.012 Å
b	11.83 ± 0.014 Å
c	16.54 ± 0.02 Å
α	90°
β	98.8 ± 0.02°
γ	90°
Cell volume	2103 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
237247 (current)	2019-11-24	cif/ Adding structures of 1554451, 1554452, 1554453 via cif-deposit CGI script.	1554452.cif