Crystallography Open Database

Information card for entry 8107368

Preview

Coordinates	8107368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N2 O5
Calculated formula	C16 H20 N2 O5
SMILES	O=C1N(CC(=C1Nc1ccc(OC)cc1)C(=O)OCC)CCO
Title of publication	Crystal structure of ethyl 1-(2-hydroxyethyl)-4-((4-methoxyphenyl)amino)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C16H20N2O5
Authors of publication	Abdul Rashid, Fatin Nur Ain; Bacho, Muhamad Zulfaqar; Slawin, Alexandra M. Z.; Abdul Manan, Mohd Abdul Fatah; Johari, Saiful Azmi; Mohammat, Mohd Fazli
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	113 - 115
a	7.9179 ± 0.0007 Å
b	10.1982 ± 0.0009 Å
c	10.4144 ± 0.0008 Å
α	76.184 ± 0.007°
β	87.09 ± 0.007°
γ	73.5 ± 0.008°
Cell volume	782.86 ± 0.12 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0478
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
284473 (current)	2023-06-15	cif/ Adding structures of 8107368 via cif-deposit CGI script.	8107368.cif