Crystallography Open Database

Information card for entry 1519693

1519692 << 1519693 >> 1519694

Preview

Coordinates	1519693.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	18.0735 ± 0.0013 Å
b	12.3153 ± 0.0012 Å
c	9.8022 ± 0.0008 Å
α	90°
β	91.823 ± 0.005°
γ	90°
Cell volume	2180.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0653
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
173603 (current)	2016-01-06	cif/ Updating files of 1519692, 1519693 Original log message: Adding full bibliography for 1519692--1519693.cif.	1519693.cif
136827	2015-05-18	cif/ Adding structures of 1519693 via cif-deposit CGI script.	1519693.cif