Crystallography Open Database

Information card for entry 2101939

2101938 << 2101939 >> 2101940

Preview

Coordinates	2101939.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(3-methoxyphenyl)piperazine maleate
Formula	C15 H20 N2 O5
Calculated formula	C15 H20 N2 O5
SMILES	N1(CC[NH2+]CC1)c1cc(OC)ccc1.[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	6.5086 ± 0.0011 Å
b	9.0954 ± 0.0007 Å
c	26.686 ± 0.005 Å
α	90°
β	93.325 ± 0.014°
γ	90°
Cell volume	1577.1 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2664
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for all reflections	0.1947
Weighted residual factors for significantly intense reflections	0.1558
Goodness-of-fit parameter for all reflections	0.858
Goodness-of-fit parameter for significantly intense reflections	1.278
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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