Crystallography Open Database

Information card for entry 7245994

Preview

Coordinates	7245994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H56 N6 O4
Calculated formula	C41 H56 N6 O4
SMILES	c1(c2c(ncn1)n([C@H]1CN(CCC1)C(=O)C=C)nc2c1ccc(cc1)Oc1ccccc1)N.C(=O)(CCCCCCCCCCCCCCC)O
Title of publication	Physicochemical and thermodynamic evaluation of ibrutinib cocrystal formation with a long-chain fatty acid
Authors of publication	Tiwari, Shubhanshu Ranjan; Gopi, Shanmukha Prasad; Kallem, Divya Jyothi; Chaturvedi, Deepika; Voguri, Raja Sekhar; Ramakrishnan, Srividya; Dey, Archan; Pal, Sharmistha
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	4
Pages of publication	601 - 613
a	7.685 ± 0.002 Å
b	9.764 ± 0.003 Å
c	52.921 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	3971 ± 2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1385
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

Version history

Revision	Date	Message	Files
281434 (current)	2023-03-04	cif/ Updating files of 7245994 Original log message: Adding full bibliography for 7245994.cif.	7245994.cif
279839	2022-12-13	cif/ Adding structures of 7245994 via cif-deposit CGI script.	7245994.cif