Crystallography Open Database

Information card for entry 7159340

Preview

Coordinates	7159340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O2 S
Calculated formula	C13 H13 N O2 S
SMILES	C1CC[C@@]2([C@@H](c3c(cccc3C)O2)SC#N)O1.C1CC[C@]2([C@H](c3c(cccc3C)O2)SC#N)O1
Title of publication	Copper(I)-catalyzed electrophilic thiocyanation/dearomatization/spirocyclization of benzofurans to synthesize benzannulated spiroketals.
Authors of publication	He, Ying; Wang, Qing; Yin, Hongquan; Chen, Fu-Xue
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	20
Pages of publication	4216 - 4219
a	16.128 ± 0.006 Å
b	5.8764 ± 0.0019 Å
c	26.359 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2498.2 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2397
Residual factor for significantly intense reflections	0.1322
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2698
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
284323 (current)	2023-06-05	cif/ Updating files of 7159340 Original log message: Adding full bibliography for 7159340.cif.	7159340.cif
282975	2023-05-04	cif/ Adding structures of 7159340 via cif-deposit CGI script.	7159340.cif