Crystallography Open Database

Information card for entry 1505464

Preview

Coordinates	1505464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O5
Calculated formula	C17 H19 N O5
SMILES	O1N2O[C@@H](c3c([C@H]2[C@H]([C@@H]1OCC)C)c1c(oc3=O)cccc1)C.O1N2O[C@H](c3c([C@@H]2[C@@H]([C@H]1OCC)C)c1c(oc3=O)cccc1)C
Title of publication	Phosphine-catalyzed synthesis of highly functionalized coumarins.
Authors of publication	Henry, Christopher E.; Kwon, Ohyun
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	16
Pages of publication	3069 - 3072
a	8.2199 ± 0.0006 Å
b	24.5947 ± 0.0017 Å
c	8.0807 ± 0.0006 Å
α	90°
β	111.629 ± 0.001°
γ	90°
Cell volume	1518.62 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0482
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1505464.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505464.cif
45642	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505464 via cif-deposit CGI script.	1505464.cif