Crystallography Open Database

Information card for entry 1513954

Preview

Coordinates	1513954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O5
Calculated formula	C23 H20 O5
SMILES	c1ccccc1[C@H]1C2=C(COC2)[C@H]2c3ccccc3OC(=O)[C@H]2[C@H]1C(=O)OC.c1ccccc1[C@@H]1C2=C(COC2)[C@@H]2c3ccccc3OC(=O)[C@@H]2[C@@H]1C(=O)OC
Title of publication	Tandem ruthenium-catalyzed transfer-hydrogenative cyclization/intramolecular diels-alder reaction of enediynes affording dihydrocoumarin-fused polycycles.
Authors of publication	Yamamoto, Yoshihiko; Matsui, Kazuma; Shibuya, Masatoshi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1806 - 1809
a	10.0755 ± 0.0014 Å
b	13.4968 ± 0.0019 Å
c	13.586 ± 0.002 Å
α	90°
β	93.953 ± 0.004°
γ	90°
Cell volume	1843.1 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.068
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1513954.cif
107916	2014-03-23	cif/ Adding structures of 1513954 via cif-deposit CGI script.	1513954.cif