Crystallography Open Database

Information card for entry 7228517

Preview

Coordinates	7228517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 O
Calculated formula	C21 H14 O
SMILES	O=C1C(=C(c2c1cccc2)c1ccccc1)c1ccccc1
Title of publication	Water-assisted metal-free catalyzed cyclization of 2-alkynylarylketones: a facile approach to indenones
Authors of publication	Zhang, Shuai; Bai, Xue-Ting; Chen, Dan-Yun; Chen, Pei; Zhang, Qian-Qian; Wang, Yan-Bo
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	49
Pages of publication	31142
a	9.567 ± 0.005 Å
b	17.241 ± 0.009 Å
c	9.945 ± 0.005 Å
α	90°
β	110.813 ± 0.008°
γ	90°
Cell volume	1533.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0712
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	7228517.cif
197915	2017-06-17	cif/ Adding structures of 7228517 via cif-deposit CGI script.	7228517.cif