Crystallography Open Database

Information card for entry 1506156

Preview

Structure parameters

Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	O1C(=CCc2c1ccc1c2cccc1)C(=O)OCC
Title of publication	Unexpected tandem ylide annulation reaction for controllable synthesis of 2H-chromenes and 4H-chromenes.
Authors of publication	Ye, Long-Wu; Sun, Xiu-Li; Zhu, Chun-Yin; Tang, Yong
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3853 - 3856
a	13.4544 ± 0.0013 Å
b	6.9898 ± 0.0007 Å
c	13.6325 ± 0.0013 Å
α	90°
β	95.487 ± 0.002°
γ	90°
Cell volume	1276.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.067
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506156.cif
176729	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.	1506156.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506156.cif
48044	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506156 via cif-deposit CGI script.	1506156.cif