Crystallography Open Database

Information card for entry 2012398

2012397 << 2012398 >> 2012399

Preview

Coordinates	2012398.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diethyl 1-(p-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
Formula	C20 H20 F N O5 S
Calculated formula	C20 H20 F N O5 S
SMILES	CCOC(=O)C1(C(=O)OCC)N(C(=O)CC1c1cccs1)c1ccc(cc1)F
Title of publication	Diethyl 1-(<i>p</i>-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
Authors of publication	Usman, Anwar; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Ray, Jayanta Kumar; Das Adhikari, Sujit; Datta, Bishnu Pada
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	1441 - 1442
a	9.656 ± 0.0002 Å
b	10.1195 ± 0.0001 Å
c	12.3126 ± 0.0002 Å
α	110.704 ± 0.001°
β	92.659 ± 0.001°
γ	115.856 ± 0.001°
Cell volume	983.58 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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