Crystallography Open Database

Information card for entry 2238951

Preview

Coordinates	2238951.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 2-[6-(4-methylbenzoyl)-7-phenyl-2,3-dihydro-1<i>H</i>-pyrrolizin-5-yl]-2-oxoacetate
Formula	C25 H23 N O4
Calculated formula	C25 H23 N O4
SMILES	CCOC(=O)C(=O)c1n2CCCc2c(c1C(=O)c1ccc(cc1)C)c1ccccc1
Title of publication	Ethyl 2-[6-(4-methylbenzoyl)-7-phenyl-2,3-dihydro-1<i>H</i>-pyrrolizin-5-yl]-2-oxoacetate
Authors of publication	Zhong, Jia-liang; Sun, Wen-xia; Zhang, Fu-li; Liu, Li-hong; Liu, He
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1730
a	8.8949 ± 0.0018 Å
b	9.0003 ± 0.0018 Å
c	25.58 ± 0.005 Å
α	90°
β	96.75 ± 0.03°
γ	90°
Cell volume	2033.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1282
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
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.	2238951.cif
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.	2238951.cif
92409	2014-01-12	cif/ Adding structures of 2238951 via cif-deposit CGI script.	2238951.cif