Crystallography Open Database

Information card for entry 7242491

Preview

Coordinates	7242491.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Diphenhydramine citrate salt
Chemical name	2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate
Formula	C23 H29 N O8
Calculated formula	C23 H29 N O8
SMILES	O(C(c1ccccc1)c1ccccc1)CC[NH+](C)C.OC(=O)CC(O)(C(=O)[O-])CC(=O)O
Title of publication	Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning
Authors of publication	Wang, Kunlin; Wang, Chenguang; Mishra, Manish Kumar; Young, Victor G.; Sun, Changquan Calvin
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	14
Pages of publication	2648 - 2653
a	21.893 ± 0.008 Å
b	9.298 ± 0.004 Å
c	11.082 ± 0.004 Å
α	90.07 ± 0.005°
β	92.648 ± 0.005°
γ	92.006 ± 0.006°
Cell volume	2252.1 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0861
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
265971 (current)	2021-06-05	cif/ Updating files of 7242491, 7242492, 7242493 Original log message: Adding full bibliography for 7242491--7242493.cif.	7242491.cif
263226	2021-03-23	cif/ Adding structures of 7242491, 7242492, 7242493 via cif-deposit CGI script.	7242491.cif