Crystallography Open Database

Information card for entry 7126815

Preview

Coordinates	7126815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O2
Calculated formula	C21 H20 O2
SMILES	O(c1ccc2c(c(c3c(c2)C(OCC3)C)c2ccccc2)c1)C
Title of publication	Gold(i)-catalyzed tandem cyclization of cyclopropylidene-tethered propargylic alcohols: an approach to functionalized naphtho[2,3-c]pyrans.
Authors of publication	Li, Jian; Yang, Fang; Hu, Weiwei; Ren, Bo; Chen, Zi-Sheng; Ji, Kegong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	64
Pages of publication	9154 - 9157
a	14.8226 ± 0.0012 Å
b	9.0342 ± 0.0007 Å
c	23.887 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3198.7 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
255975 (current)	2020-09-06	cif/ Updating files of 7126815 Original log message: Adding full bibliography for 7126815.cif.	7126815.cif
253699	2020-07-04	cif/ Adding structures of 7126815 via cif-deposit CGI script.	7126815.cif