Crystallography Open Database

Information card for entry 7242721

Preview

Coordinates	7242721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N3 O7
Calculated formula	C22 H29 N3 O7
Title of publication	Polymorphs and hydrates of the anticancer drug erlotinib: X-ray crystallography, phase transition and biopharmaceutical studies
Authors of publication	Thorat, Shridhar H.; George, Christy P.; Shaligram, Parth S.; P. R., Suresha; Gonnade, Rajesh G.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	22
Pages of publication	3961 - 3974
a	4.883 ± 0.0001 Å
b	15.353 ± 0.0005 Å
c	30.034 ± 0.0008 Å
α	90°
β	93.087 ± 0.001°
γ	90°
Cell volume	2248.34 ± 0.11 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	0.0464
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
267118 (current)	2021-07-05	cif/ Updating files of 7242719, 7242720, 7242721 Original log message: Adding full bibliography for 7242719--7242721.cif.	7242721.cif
264603	2021-04-28	cif/ Adding structures of 7242719, 7242720, 7242721 via cif-deposit CGI script.	7242721.cif