Crystallography Open Database

Information card for entry 1550118

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Coordinates	1550118.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-dihydroxybenzoic acid_Salt alloy
Formula	C62 H68.91 N4 O13.03
Calculated formula	C62 H68.91 N4 O13.03
SMILES	[O-]C(=O)c1c(O)cc(O)cc1.O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cccc2ccccc12.[O-]C(=O)c1c(O)cccc1O.OC(C[NH+]1CCN(c2ccccc2OC)CC1)COc1cccc2c1cccc2
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	11.246 ± 0.01 Å
b	17.607 ± 0.016 Å
c	13.523 ± 0.013 Å
α	90°
β	94.19 ± 0.04°
γ	90°
Cell volume	2671 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1804
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1976
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1550118.cif