Crystallography Open Database

Information card for entry 4510373

Preview

Coordinates	4510373.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid
Formula	C22 H25 N3 O3
Calculated formula	C22 H25 N3 O3
SMILES	C1(=Nc2c(cccc2)Oc2c1cccc2)N1CCN(CC1)CC(C(=O)O)(C)C
Title of publication	Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape
Authors of publication	Braun, Doris E.; McMahon, Jennifer A.; Koztecki, Lien H.; Price, Sarah L.; Reutzel-Edens, Susan M.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	2056
a	9.2754 ± 0.0004 Å
b	10.0504 ± 0.0005 Å
c	11.858 ± 0.0006 Å
α	106.01 ± 0.004°
β	108.236 ± 0.003°
γ	99.895 ± 0.003°
Cell volume	967.99 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.049
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510373.cif
109065	2014-04-07	cif/ Adding structures of 4510371, 4510372, 4510373 via cif-deposit CGI script.	4510373.cif