Crystallography Open Database

Information card for entry 4505628

Preview

Coordinates	4505628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 F N3 O5
Calculated formula	C22 H26 F N3 O5
SMILES	[C@]1([C@H](N(C(=O)C1)C)c1ccccc1)(c1c(F)ccc(N(=O)=O)c1)C(=O)NCC(C)C.[C@@]1([C@@H](N(C(=O)C1)C)c1ccccc1)(c1c(F)ccc(N(=O)=O)c1)C(=O)NCC(C)C.O.O
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	13.4864 ± 0.0013 Å
b	20.1959 ± 0.0019 Å
c	16.1652 ± 0.0015 Å
α	90°
β	90.179 ± 0.002°
γ	90°
Cell volume	4402.9 ± 0.7 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	0.0462
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
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.	4505628.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505628.cif
51858	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505628 via cif-deposit CGI script.	4505628.cif