Crystallography Open Database

Information card for entry 7154427

Preview

Coordinates	7154427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 Cl O3
Calculated formula	C25 H17 Cl O3
SMILES	Clc1cccc([C@@H]2[C@@H](C(=O)OC3=C2C(=O)c2c3cccc2)Cc2ccccc2)c1
Title of publication	Enantioselective N-heterocyclic carbene-catalyzed synthesis of indenopyrones.
Authors of publication	Chen, Kun-Quan; Zhang, Han-Ming; Wang, Dong-Ling; Sun, De-Qun; Ye, Song
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	24
Pages of publication	6694 - 6697
a	5.8099 ± 0.001 Å
b	21.073 ± 0.004 Å
c	32.234 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3946.5 ± 1.2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
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	0.0508
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
143747 (current)	2015-07-11	cif/ Updating files of 7154427 Original log message: Adding full bibliography for 7154427.cif.	7154427.cif
135977	2015-05-09	cif/ Adding structures of 7154427 via cif-deposit CGI script.	7154427.cif