Crystallography Open Database

Information card for entry 1505845

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Structure parameters

Formula	C14 H15 N O4
Calculated formula	C14 H15 N O4
SMILES	O=C1N(C(=O)c2c1cccc2)C[C@@H](O)[C@H](C)C(=O)C.O=C1N(C(=O)c2c1cccc2)C[C@H](O)[C@@H](C)C(=O)C
Title of publication	Hydrogen-mediated aldol reductive coupling of vinyl ketones catalyzed by rhodium: high syn-selectivity through the effect of tri-2-furylphosphine.
Authors of publication	Jung, Cheol-Kyu; Garner, Susan A.; Krische, Michael J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	519 - 522
a	15.469 ± 0.0017 Å
b	7.263 ± 0.003 Å
c	22.129 ± 0.007 Å
α	90°
β	90 ± 0.006°
γ	90°
Cell volume	2486.2 ± 1.3 Å³
Cell temperature	268 ± 2 K
Ambient diffraction temperature	268 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2741
Residual factor for significantly intense reflections	0.1036
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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.	1505845.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.	1505845.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505845.cif
47784	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505845 via cif-deposit CGI script.	1505845.cif