Crystallography Open Database

Information card for entry 1504626

Preview

Coordinates	1504626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O3
Calculated formula	C18 H17 N O3
SMILES	O[C@@H](c1ccccc1)[C@H]1CCN(C(=O)c2ccccc2)C1=O.O[C@H](c1ccccc1)[C@@H]1CCN(C(=O)c2ccccc2)C1=O
Title of publication	Sc3±catalyzed aldol-type additions of N-benzoylcyclopropanecarboxamides via iodide-mediated ring-opening: stereoselective synthesis of gamma-lactams.
Authors of publication	Wiedemann, Sean H.; Noda, Hidetoshi; Harada, Shinji; Matsunaga, Shigeki; Shibasaki, Masakatsu
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	8
Pages of publication	1661 - 1664
a	11.598 ± 0.0008 Å
b	11.1081 ± 0.0008 Å
c	12.3688 ± 0.0008 Å
α	90°
β	103.11 ± 0.0017°
γ	90°
Cell volume	1551.96 ± 0.18 Å³
Cell temperature	296.1 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 significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504626.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504626.cif
42233	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504626 via cif-deposit CGI script.	1504626.cif