Crystallography Open Database

Information card for entry 1552850

Preview

Coordinates	1552850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O2
Calculated formula	C16 H21 N O2
SMILES	O=C(NCC[C@H]1c2c3c(OCC3)ccc2CC1)CC
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	5.045 ± 0.0004 Å
b	12.4178 ± 0.0011 Å
c	23.187 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1452.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227488 (current)	2019-11-12	cif/ Adding structures of 1552850 via cif-deposit CGI script.	1552850.cif