Crystallography Open Database

Information card for entry 1550103

Preview

Coordinates	1550103.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Naftopidil_2, 6-Dihydroxybenzoic acid_Salt
Formula	C31 H34 N2 O7
Calculated formula	C31 H33.5 N2 O7
SMILES	[NH+]1(CCN(c2c(OC)cccc2)CC1)CC(O)COc1c2ccccc2ccc1.c1(C(=O)[O-])c(O)cccc1O
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	11.4733 ± 0.0003 Å
b	17.6286 ± 0.0005 Å
c	13.653 ± 0.0004 Å
α	90°
β	93.29 ± 0.002°
γ	90°
Cell volume	2756.88 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1550103.cif
211663	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.	1550103.cif