Crystallography Open Database

Information card for entry 1517397

Preview

Coordinates	1517397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O4
Calculated formula	C17 H23 N O4
SMILES	C1(=O)C(=C([C@@H]([C@H](C(C)C)O)N1c1ccc(cc1)OC)OC)C.C1(=O)C(=C([C@H]([C@@H](C(C)C)O)N1c1ccc(cc1)OC)OC)C
Title of publication	A General Diastereoselective Catalytic Vinylogous Aldol Reaction Among Tetramic Acid-Derived Pyrroles.
Authors of publication	David, Jonathan G.; Bai, Wen-Ju; Weaver, Marisa G.; Pettus, Thomas R. R.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4384
a	14.2303 ± 0.0008 Å
b	9.9756 ± 0.0006 Å
c	11.3012 ± 0.0006 Å
α	90°
β	99.263 ± 0.004°
γ	90°
Cell volume	1583.35 ± 0.16 Å³
Cell temperature	107 ± 2 K
Ambient diffraction temperature	107 ± 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	0.0634
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176729 (current)	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.	1517397.cif
123146	2014-09-06	cif/ Updating files of 1517397 Original log message: Adding full bibliography for 1517397.cif.	1517397.cif
122175	2014-08-18	cif/ Adding structures of 1517397 via cif-deposit CGI script.	1517397.cif