Crystallography Open Database

Information card for entry 4508578

Preview

Coordinates	4508578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 N O3
Calculated formula	C24 H29 N O3
SMILES	c1(ccccc1)CN1CCC(CC1)CC1C(=O)c2cc(c(cc2C1)OC)OC
Title of publication	Crystal Structures of Tetramorphic Forms of Donepezil and Energy/Temperature Phase Diagram via Direct Heat Capacity Measurements
Authors of publication	Park, Yeojin; Lee, Jangmi; Lee, Sun Hye; Choi, Hoo Gyun; Mao, Chen; Kang, Sung Kwon; Choi, Sang-Eun; Lee, Eun Hee
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	12
Pages of publication	5450
a	10.408 ± 0.002 Å
b	11.342 ± 0.002 Å
c	35.927 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4241.1 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2118
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	0.654
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
179621 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/85.	4508578.cif
91616	2013-12-13	cif/ Adding structures of 4508578 via cif-deposit CGI script.	4508578.cif