Crystallography Open Database

Information card for entry 2018990

2018989 << 2018990 >> 2018991

Preview

Coordinates	2018990.cif
Structure factors	2018990.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	3,4,6a,7,10,10a-Fexahydro-7,10-epoxypyrimido[2,1-<i>a</i>]isoindol-6(2<i>H</i>)-one
Formula	C11 H12 N2 O2
Calculated formula	C11 H12 N2 O2
SMILES	C1CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=N1)O4.C1CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=N1)O4
Title of publication	A comparison of 3,4,6a,7,10,10a-hexahydro-7,10-epoxypyrimido[2,1-<i>a</i>]isoindol-6(2<i>H</i>)-one and 2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione: structural and reactivity differences of two homologous tricyclic imides
Authors of publication	Mitchell, Lauren A.; Stanley, Julie M.; Espinosa De Hoyos, Liliana; Holliday, Bradley J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	638 - 641
a	4.916 ± 0.002 Å
b	8.998 ± 0.003 Å
c	21.604 ± 0.006 Å
α	90°
β	94.445 ± 0.007°
γ	90°
Cell volume	952.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0398
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018990.cif 2018990.hkl
180858	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89.	2018990.cif 2018990.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018990.cif 2018990.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2018990.cif 2018990.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018990.cif 2018990.hkl
86716	2013-07-11	cif/ Adding structures of 2018990, 2018991 via cif-deposit CGI script.	2018990.cif