Crystallography Open Database

Information card for entry 2101938

2101937 << 2101938 >> 2101939

Preview

Coordinates	2101938.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(1-naphthyl)-4-methylpiperazine maleate
Formula	C19 H22 N2 O4
Calculated formula	C19 H22 N2 O4
SMILES	N1(c2c3c(ccc2)cccc3)CC[NH+](CC1)C.[O-]C(=O)/C=C\C(=O)O
Title of publication	Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines
Authors of publication	Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.
Journal of publication	Acta Crystallographica Section B
Year of publication	1997
Journal volume	53
Journal issue	6
Pages of publication	976 - 983
a	10.8834 ± 0.0012 Å
b	11.2355 ± 0.001 Å
c	14.743 ± 0.002 Å
α	90°
β	104.295 ± 0.008°
γ	90°
Cell volume	1747 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1988
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for all reflections	0.1301
Weighted residual factors for significantly intense reflections	0.1029
Goodness-of-fit parameter for all reflections	0.83
Goodness-of-fit parameter for significantly intense reflections	1.158
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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