Crystallography Open Database

Information card for entry 1503399

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Structure parameters

Formula	C14 H13 N O5
Calculated formula	C14 H13 N O5
SMILES	c1(ccc(cc1)[C@@H](C1=C[C@@](C=CC1=O)(C)O)O)N(=O)=O.c1(ccc(cc1)[C@H](C1=C[C@](C=CC1=O)(C)O)O)N(=O)=O
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	6.9945 ± 0.0003 Å
b	8.7663 ± 0.0006 Å
c	10.623 ± 0.0006 Å
α	101.662 ± 0.003°
β	98.586 ± 0.003°
γ	91.319 ± 0.003°
Cell volume	629.81 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503399.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.	1503399.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503399.cif
37272	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503399 via cif-deposit CGI script.	1503399.cif