Crystallography Open Database

Information card for entry 1552851

Preview

Coordinates	1552851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 Cl N2 O3
Calculated formula	C26 H25 Cl N2 O3
SMILES	c1cc(cc2C(CCCN(c12)C(=O)c1c(C)cc(NC(=O)c2c(C)cccc2)cc1)O)Cl
Title of publication	Crystal Structures of Two Important Pharmaceuticals Solved by 3D Precession Electron Diffraction Tomography
Authors of publication	Das, Partha P.; Mugnaioli, Enrico; Nicolopoulos, Stavros; Tossi, Camilla; Gemmi, Mauro; Galanis, Athanasios; Borodi, Gheorghe; Pop, Mihaela M.
Journal of publication	Organic Process Research & Development
Year of publication	2018
Journal volume	22
Journal issue	10
Pages of publication	1365
a	7.627 ± 0.001 Å
b	38.007 ± 0.004 Å
c	8.5629 ± 0.0012 Å
α	90°
β	108.118 ± 0.015°
γ	90°
Cell volume	2359.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1196
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2324
Weighted residual factors for all reflections included in the refinement	0.2528
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227489 (current)	2019-11-12	cif/ Adding structures of 1552851 via cif-deposit CGI script.	1552851.cif