Crystallography Open Database

Information card for entry 2238612

Preview

Coordinates	2238612.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,22-Dioxa-11,14-diazapentacyclo[12.8.0.0^2,11^.0^5,10^.0^15,20^]docosa-5(10),6,8,15(20),16,18-hexaene-4,21-dione
Formula	C18 H14 N2 O4
Calculated formula	C18 H14 N2 O4
SMILES	N12[C@@H](OC(=O)c3c2cccc3)[C@H]2N(CC1)c1c(C(=O)O2)cccc1.N12[C@H](OC(=O)c3c2cccc3)[C@@H]2N(CC1)c1c(C(=O)O2)cccc1
Title of publication	3,22-Dioxa-11,14-diazapentacyclo[12.8.0.0^2,11^.0^5,10^.0^15,20^]docosa-5(10),6,8,15(20),16,18-hexaene-4,21-dione
Authors of publication	Ren, Xiaolin; Feng, Jiao; Wang, Jinglin; Liu, Bin; Yang, Binsheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1535
a	8.058 ± 0.001 Å
b	8.2629 ± 0.0011 Å
c	12.0972 ± 0.0014 Å
α	74.956 ± 0.002°
β	73.868 ± 0.001°
γ	72.311 ± 0.001°
Cell volume	723.54 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238612.cif
89550	2013-11-06	cif/ Adding structures of 2238612 via cif-deposit CGI script.	2238612.cif