Crystallography Open Database

Information card for entry 7129943

Preview

Coordinates	7129943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 F3 N2 O5
Calculated formula	C31 H31 F3 N2 O5
SMILES	O(c1c2c(cccc2)ccc1)CC(O)C[NH+]1CCN(c2c(OC)cccc2)CC1.Fc1c(C(=O)[O-])ccc(F)c1F
Title of publication	Fluorobenzoic acid coformers to improve the solubility and permeability of the BCS class IV drug naftopidil
Authors of publication	Mannava, M. K. Chaitanya; Bommaka, Manish K.; Dandela, Rambabu; Solomon, K. Anand; Nangia, Ashwini K.
Journal of publication	Chemical Communications
Year of publication	2022
a	10.6351 ± 0.0009 Å
b	24.357 ± 0.002 Å
c	11.6532 ± 0.0009 Å
α	90°
β	116.275 ± 0.003°
γ	90°
Cell volume	2706.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1077
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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