Crystallography Open Database

Information card for entry 2101941

2101940 << 2101941 >> 2101942

Preview

Coordinates	2101941.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(3-trifluoromethyl)phenyl-4-methylpiperazine maleate
Formula	C16 H19 F3 N2 O4
Calculated formula	C16 H19 F3 N2 O4
SMILES	N1(c2cc(C(F)(F)F)ccc2)CC[NH+](C)CC1.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	15.91 ± 0.002 Å
b	6.0477 ± 0.0011 Å
c	18.66 ± 0.002 Å
α	90°
β	108.028 ± 0.01°
γ	90°
Cell volume	1707.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.092
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for all reflections	0.1468
Weighted residual factors for significantly intense reflections	0.1353
Goodness-of-fit parameter for all reflections	1.047
Goodness-of-fit parameter for significantly intense reflections	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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