Crystallography Open Database

Information card for entry 1550099

Preview

Coordinates	1550099.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Naftopidil_Benzoic acid_Salt
Formula	C31 H34 N2 O5
Calculated formula	C31 H34 N2 O5
SMILES	[NH+]1(CCN(c2c(OC)cccc2)CC1)CC(O)COc1c2ccccc2ccc1.O=C(c1ccccc1)[O-]
Title of publication	Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals
Authors of publication	Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	6
a	11.0695 ± 0.0002 Å
b	17.736 ± 0.0003 Å
c	13.5179 ± 0.0003 Å
α	90°
β	97.3794 ± 0.0019°
γ	90°
Cell volume	2631.97 ± 0.09 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	0.0665
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
211663 (current)	2018-10-26	cif/ Adding structures of 1550099, 1550100, 1550101, 1550102, 1550103, 1550104, 1550105, 1550106, 1550107, 1550108, 1550109, 1550110, 1550111, 1550112, 1550113, 1550114, 1550115, 1550116, 1550117, 1550118, 1550119, 1550120, 1550121, 1550122, 1550123, 1550124 via cif-deposit CGI script.	1550099.cif