Crystallography Open Database

Information card for entry 2229445

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Structure parameters

Common name	<i>N</i>-(2-aminophenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide
Chemical name	4-(2-Aminophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
Formula	C14 H12 N2 O3
Calculated formula	C14 H12 N2 O3
SMILES	N1(C(=O)[C@H]2[C@@H](C1=O)[C@H]1O[C@@H]2C=C1)c1c(N)cccc1.N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C=C1)c1c(N)cccc1
Title of publication	4-(2-Aminophenyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
Authors of publication	Li, Jian
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	o588
a	10.4457 ± 0.0011 Å
b	8.8245 ± 0.0009 Å
c	13.2114 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1217.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0837
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	Yes

Version history

Revision	Date	Message	Files
181215 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94.	2229445.cif 2229445.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229445.cif 2229445.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229445.cif 2229445.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2229445.cif 2229445.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229445.cif 2229445.hkl
17966	2011-04-13	hkl/: adding the rest of Fobs files for the recent IUCr deposit.	2229445.cif 2229445.hkl
17501	2011-04-07	../uploads/cif-deposit/cod/cif Adding structures of 2229445 via cif-deposit CGI script.	2229445.cif