Crystallography Open Database

Information card for entry 1518998

Preview

Coordinates	1518998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O2
Calculated formula	C16 H14 O2
SMILES	O1Cc2c(cccc2)C(=C)[C@@H]1Oc1ccccc1
Title of publication	Pd-catalyzed enantioselective hydroalkoxylation of alkoxyallenes with phenol for construction of acyclic o,o-acetals.
Authors of publication	Jiang, Liyin; Jia, Tao; Wang, Min; Liao, Jian; Cao, Peng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1070 - 1073
a	8.477 ± 0.0004 Å
b	8.5847 ± 0.0005 Å
c	17.547 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1276.94 ± 0.1 Å³
Cell temperature	294.39 ± 0.1 K
Ambient diffraction temperature	294.39 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518998.cif
134718	2015-04-04	cif/ Adding structures of 1518998 via cif-deposit CGI script.	1518998.cif