Crystallography Open Database

Information card for entry 1503398

Preview

Coordinates	1503398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O5
Calculated formula	C14 H13 N O5
SMILES	C1(=O)C[C@@H]2[C@@](C=C1)(C)O[C@@H](c1ccc(cc1)N(=O)=O)O2.C1(=O)C[C@H]2[C@](C=C1)(C)O[C@H](c1ccc(cc1)N(=O)=O)O2
Title of publication	Exploring Morita-Baylis-Hillman reactions of p-quinols.
Authors of publication	Redondo, María C; Ribagorda, María; Carreño, M Carmen
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	568 - 571
a	7.5838 ± 0.0001 Å
b	17.6558 ± 0.0006 Å
c	9.6242 ± 0.0003 Å
α	90°
β	98.371 ± 0.002°
γ	90°
Cell volume	1274.93 ± 0.06 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	0.0366
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1503398.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503398.cif
37271	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503398 via cif-deposit CGI script.	1503398.cif