Crystallography Open Database

Information card for entry 2237897

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Structure parameters

Chemical name	1-(Prop-2-en-1-yl)-3-{[3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl}-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione
Formula	C27 H20 N4 O4
Calculated formula	C27 H20 N4 O4
SMILES	C=CCN1C(=O)N(c2c1c1c(cc2)C(=O)c2c(C1=O)cccc2)CC1ON=C(C1)c1ccncc1
Title of publication	1-(Prop-2-en-1-yl)-3-{[3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl}-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione
Authors of publication	Afrakssou, Zahra; Kandri Rodia, Youssef; Capet, Frédéric; Essassi, El Mokhtar; Rolando, Christian; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	o945 - o946
a	8.093 ± 0.0002 Å
b	12.1191 ± 0.0003 Å
c	12.2743 ± 0.0002 Å
α	87.109 ± 0.001°
β	73.612 ± 0.001°
γ	72.283 ± 0.001°
Cell volume	1099.35 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.075
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237897.cif 2237897.hkl
181300	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/78.	2237897.cif 2237897.hkl
176798	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.	2237897.cif 2237897.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.	2237897.cif 2237897.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237897.cif 2237897.hkl
86578	2013-07-11	cif/ Adding structures of 2237897 via cif-deposit CGI script.	2237897.cif