Crystallography Open Database

Information card for entry 1519692

1519691 << 1519692 >> 1519693

Preview

Coordinates	1519692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N5 O3
Calculated formula	C25 H23 N5 O3
SMILES	O(c1ccc(cc1)C(=O)c1[nH]c2ccccc2n1)c1nccnc1C1CCN(CC1)C(=O)C
Title of publication	Selection of a Suitable Physical Form and Development of a Crystallization Process for a PDE10A Inhibitor Exhibiting Enantiotropic Polymorphism
Authors of publication	Kiang, Y.-H.; Bercot, Eric A.; Wu, Qiong; Liu, Jodi; Milburn, Robert R.; Cohen, Dawn E.; Borths, Christopher J.; Saw, Robert E.; Staples, Richard J.; Davis, Carl; Thiel, Oliver R.
Journal of publication	Organic Process Research & Development
Year of publication	2015
Journal volume	19
Journal issue	12
Pages of publication	1849
a	14.8632 ± 0.0005 Å
b	7.9124 ± 0.0002 Å
c	18.9392 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2227.32 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
173603 (current)	2016-01-06	cif/ Updating files of 1519692, 1519693 Original log message: Adding full bibliography for 1519692--1519693.cif.	1519692.cif
136826	2015-05-18	cif/ Adding structures of 1519692 via cif-deposit CGI script.	1519692.cif