Crystallography Open Database

Information card for entry 7249052

Preview

Coordinates	7249052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N2 O3
Calculated formula	C16 H17 N2 O3
Title of publication	Crystal-to-crystal polymorphic phase transition in a cocrystal accompanied by expansion and surface wettability change
Authors of publication	Saikia, Plabon; Gupta, Poonam; Nath, Tridib R.; Nath, Naba K.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	32
Pages of publication	4259 - 4263
a	7.048 ± 0.008 Å
b	7.351 ± 0.008 Å
c	15.499 ± 0.016 Å
α	78.09 ± 0.03°
β	84.05 ± 0.03°
γ	69.2 ± 0.03°
Cell volume	734.1 ± 1.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.1099
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.0435
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
294510 (current)	2024-09-06	cif/ Updating files of 7249052 Original log message: Adding full bibliography for 7249052.cif.	7249052.cif
293423	2024-07-17	cif/ Adding structures of 7249052 via cif-deposit CGI script.	7249052.cif