Crystallography Open Database

Information card for entry 1550111

Preview

Coordinates	1550111.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Naftopidil_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy
Formula	C31 H33 N2 O7
Calculated formula	C31 H33 N2 O7
SMILES	Oc1c(O)c(C(=O)[O-])ccc1.O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cccc2ccccc12
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	11.475 ± 0.006 Å
b	17.669 ± 0.009 Å
c	13.248 ± 0.007 Å
α	90°
β	94.87 ± 0.02°
γ	90°
Cell volume	2676 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1286
Residual factor for significantly intense reflections	0.1109
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.2508
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1550111.cif