Crystallography Open Database

Information card for entry 1517395

Preview

Coordinates	1517395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl2 O3
Calculated formula	C27 H22 Cl2 O3
SMILES	Clc1ccc([C@H]2[C@]3([C@]4([C@H](c5ccc(Cl)cc5)C4)c4c(cccc4)[C@@H](C2)O3)C(=O)OC)cc1.Clc1ccc([C@@H]2[C@@]3([C@@]4([C@@H](c5ccc(Cl)cc5)C4)c4c(cccc4)[C@H](C2)O3)C(=O)OC)cc1
Title of publication	Silver-Catalyzed Reaction of Enynals with Alkenes: A Tandem 1,3-Dipolar Cycloaddition/Cyclopropanation.
Authors of publication	Liang, Renxiao; Ma, Tongmei; Zhu, Shifa
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4412
a	9.881 ± 0.002 Å
b	10.831 ± 0.002 Å
c	11.457 ± 0.002 Å
α	97.91 ± 0.03°
β	101.73 ± 0.03°
γ	98.44 ± 0.03°
Cell volume	1169.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
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.	1517395.cif
123141	2014-09-06	cif/ Updating files of 1517395 Original log message: Adding full bibliography for 1517395.cif.	1517395.cif
122173	2014-08-18	cif/ Adding structures of 1517395 via cif-deposit CGI script.	1517395.cif