Crystallography Open Database

Information card for entry 1503952

Preview

Coordinates	1503952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O3
Calculated formula	C20 H18 O3
SMILES	O(C)c1cc2c(cc1)cc(cc2)C1=CC(=O)[C@@H]2C(=O)[C@H]1CCC2.O(C)c1cc2c(cc1)cc(cc2)C1=CC(=O)[C@H]2C(=O)[C@@H]1CCC2
Title of publication	Rhenium-catalyzed formation of bicyclo[3.3.1]nonene frameworks by a reaction of cyclic beta-keto esters with terminal alkynes.
Authors of publication	Kuninobu, Yoichiro; Morita, Junya; Nishi, Mitsumi; Kawata, Atsushi; Takai, Kazuhiko
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2535 - 2537
a	27.2828 ± 0.0005 Å
b	7.17088 ± 0.00013 Å
c	15.7671 ± 0.0003 Å
α	90°
β	106.857 ± 0.0007°
γ	90°
Cell volume	2952.16 ± 0.1 Å³
Cell temperature	93.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503952.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503952.cif
39210	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503952 via cif-deposit CGI script.	1503952.cif