Crystallography Open Database

Information card for entry 2228890

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Structure parameters

Chemical name	Naphthalene-2,6-dicarboxylic acid‒1-methylpyrrolidin-2-one (1/2)
Formula	C22 H26 N2 O6
Calculated formula	C22 H26 N2 O6
SMILES	OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O.O=C1CCCN1C.O=C1CCCN1C
Title of publication	Naphthalene-2,6-dicarboxylic acid‒1-methylpyrrolidin-2-one (1/2)
Authors of publication	Wu, Bianhua; Peng, Ge; Cheng, Youwei; Li, Xi; Liu, Jiyong
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	1
Pages of publication	o208
a	19.7306 ± 0.0011 Å
b	28.7632 ± 0.0019 Å
c	7.1906 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4080.8 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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