Crystallography Open Database

Information card for entry 1506780

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Structure parameters

Formula	C14 H19 N O3
Calculated formula	C14 H19 N O3
SMILES	N1(C(=O)[C@@H](C)[C@](O)(C)CC1)c1ccc(OC)cc1.N1(C(=O)[C@H](C)[C@@](O)(C)CC1)c1ccc(OC)cc1
Title of publication	Diastereoselective synthesis of 4-hydroxypiperidin-2-ones via Cu(I)-catalyzed reductive aldol cyclization.
Authors of publication	Lam, Hon Wai; Murray, Gordon J.; Firth, James D.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	25
Pages of publication	5743 - 5746
a	6.3947 ± 0.0002 Å
b	9.4295 ± 0.0002 Å
c	21.418 ± 0.0005 Å
α	90°
β	96.469 ± 0.001°
γ	90°
Cell volume	1283.26 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0664
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	1506780.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.	1506780.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506780.cif
50587	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506780 via cif-deposit CGI script.	1506780.cif