Crystallography Open Database

Information card for entry 4505627

Preview

Coordinates	4505627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F N2 O5
Calculated formula	C19 H17 F N2 O5
SMILES	[C@@]1([C@@H](N(C(=O)C1)C)c1ccccc1)(c1c(F)ccc(N(=O)=O)c1)C(=O)OC.[C@]1([C@H](N(C(=O)C1)C)c1ccccc1)(c1c(F)ccc(N(=O)=O)c1)C(=O)OC
Title of publication	Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.
Authors of publication	Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.
Journal of publication	ACS combinatorial science
Year of publication	2012
Journal volume	14
Journal issue	3
Pages of publication	218 - 223
a	8.3881 ± 0.0016 Å
b	11.532 ± 0.002 Å
c	18.652 ± 0.003 Å
α	90°
β	97.916 ± 0.001°
γ	90°
Cell volume	1787 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.035
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179591 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56.	4505627.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505627.cif
51857	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505627 via cif-deposit CGI script.	4505627.cif