Crystallography Open Database

Information card for entry 4026042

Preview

Coordinates	4026042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	N1([C@]2(O[C@@H]2c2ccccc2)C(=O)N([C@]2(O[C@H]2c2ccccc2)C1=O)C)C
Title of publication	Diastereoselective Synthesis of Diketopiperazine Bis-α,β-epoxides
Authors of publication	Shin Ando; Amy L. Grote; Kazunori Koide
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1155 - 1158
a	8.491 ± 0.006 Å
b	9.669 ± 0.007 Å
c	20.46 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	1680 ± 2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1927
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
178439 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026042.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026042.cif
37452	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026042 via cif-deposit CGI script.	4026042.cif