Crystallography Open Database

Information card for entry 1545675

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Structure parameters

Formula	C25 H27 Cl F N O6
Calculated formula	C25 H27 Cl F N O6
SMILES	c1(ccc(cc1)C1(CC[NH+](CC1)CCCC(=O)c1ccc(cc1)F)O)Cl.C(=O)(/C=C\C(=O)O)[O-]
Title of publication	Continuous Preparation of 1:1 Haloperidol-Maleic Acid Salt by a Novel Solvent-Free Method Using a Twin Screw Melt Extruder.
Authors of publication	Lee, Hung Lin; Vasoya, Jaydip M.; Cirqueira, Marilia de Lima; Yeh, Kuan Lin; Lee, Tu; Serajuddin, Abu T. M.
Journal of publication	Molecular pharmaceutics
Year of publication	2017
Journal volume	14
Journal issue	4
Pages of publication	1278 - 1291
a	27.621 ± 0.009 Å
b	11.002 ± 0.003 Å
c	15.786 ± 0.005 Å
α	90°
β	102.12 ± 0.013°
γ	90°
Cell volume	4690 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545675.cif
194764	2017-04-04	cif/ Adding structures of 1545675 via cif-deposit CGI script.	1545675.cif