Crystallography Open Database

Information card for entry 7240211

Preview

Structure parameters

Chemical name	Acridine 5-Methyl-2-(propan-2-yl)phenol
Formula	C23 H23 N O
Calculated formula	C23 H23 N O
SMILES	Oc1cc(ccc1C(C)C)C.n1c2c(cc3c1cccc3)cccc2
Title of publication	Systematic coformer contribution to cocrystal stabilization: energy and packing trends
Authors of publication	Mazzeo, Paolo Pio; Canossa, Stefano; Carraro, Claudia; Pelagatti, Paolo; Bacchi, Alessia
Journal of publication	CrystEngComm
Year of publication	2020
a	12.1372 ± 0.0001 Å
b	9.1209 ± 0.0001 Å
c	17.2439 ± 0.0002 Å
α	90°
β	108.629 ± 0.001°
γ	90°
Cell volume	1808.92 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0629
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240211.cif
249770	2020-03-27	cif/ Adding structures of 7240210, 7240211 via cif-deposit CGI script.	7240211.cif