Crystallography Open Database

Information card for entry 1506079

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Structure parameters

Formula	C28 H25 Cl2 N O2
Calculated formula	C28 H25 Cl2 N O2
SMILES	Clc1c(C2N(C=C(C=C2C(=O)OCC)C)C(c2ccccc2)c2ccccc2)ccc(Cl)c1
Title of publication	Synthesis of 1,2-dihydropyridines using vinyloxiranes as masked dienolates in imino-aldol reactions.
Authors of publication	Brunner, Bernhard; Stogaitis, Nicole; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3473 - 3476
a	8.8645 ± 0.0002 Å
b	24.7243 ± 0.0008 Å
c	11.4315 ± 0.0003 Å
α	90°
β	107.699 ± 0.0017°
γ	90°
Cell volume	2386.84 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1506079.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.	1506079.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506079.cif
47980	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506079 via cif-deposit CGI script.	1506079.cif