Crystallography Open Database

Information card for entry 7240201

Preview

Coordinates	7240201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Cl F3 N3 O4
Calculated formula	C20 H19 Cl F3 N3 O4
Title of publication	Invitation to Submit: The Cambridge Structural Database " A peculiar dehydration and solid-solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations "
Authors of publication	Pettersen, Anna; Putra, Okky Dwichandra; Light, Mark E.; Namatame, Yukiko
Journal of publication	CrystEngComm
Year of publication	2020
a	9.1429 ± 0.0004 Å
b	11.095 ± 0.0005 Å
c	11.6725 ± 0.0005 Å
α	103.187 ± 0.004°
β	105.203 ± 0.004°
γ	104.668 ± 0.004°
Cell volume	1048.93 ± 0.09 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
249721 (current)	2020-03-26	cif/ Adding structures of 7240200, 7240201, 7240202 via cif-deposit CGI script.	7240201.cif