Crystallography Open Database

Information card for entry 1503400

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Structure parameters

Formula	C23 H18 N2 O4
Calculated formula	C23 H18 N2 O4
SMILES	[C@H](c1ccc(cc1)C#N)(C1=CC(C=C(C1=O)[C@H](c1ccc(cc1)C#N)O)(C)O)O.[C@@H](c1ccc(cc1)C#N)(C1=CC(C=C(C1=O)[C@@H](c1ccc(cc1)C#N)O)(C)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	9.7173 ± 0.0001 Å
b	10.0311 ± 0.0001 Å
c	10.2086 ± 0.0001 Å
α	87.683 ± 0.001°
β	80.246 ± 0.001°
γ	86.487 ± 0.001°
Cell volume	978.401 ± 0.017 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	0.0569
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
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.	1503400.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.	1503400.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503400.cif
37273	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503400 via cif-deposit CGI script.	1503400.cif