Crystallography Open Database

Information card for entry 7251469

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Coordinates	7251469.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ivacaftor ethanolamine
Formula	C26 H35 N3 O4
Calculated formula	C26 H35 N3 O4
Title of publication	Crystal engineering of the cystic fibrosis drug ivacaftor: salts, solvates and hydrate forms with solubility and stability studies
Authors of publication	Doguparthi, Naga Prathyusha; Kanagavel, Manimurugan; Samreen, Sabiqa; Navya, Yaramala; Soujanya, Yarasi; Swain, Debasish; Nechipadappu, Sunil Kumar
Journal of publication	CrystEngComm
Year of publication	2026
a	6.923 ± 0.0003 Å
b	9.5568 ± 0.0004 Å
c	20.6857 ± 0.0008 Å
α	78.3703 ± 0.0012°
β	89.8695 ± 0.0013°
γ	71.8961 ± 0.0012°
Cell volume	1271.46 ± 0.09 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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