Crystallography Open Database

Information card for entry 4511819

Preview

Coordinates	4511819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 N O3
Calculated formula	C12 H17 N O3
SMILES	ONC(=O)Cc1ccc(OCCCC)cc1
Title of publication	“Predicting” Crystal Forms of Pharmaceuticals Using Hydrogen Bond Propensities: Two Test Cases
Authors of publication	Nauha, Elisa; Bernstein, Joel
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4364
a	47.0072 ± 0.0017 Å
b	5.4802 ± 0.0002 Å
c	9.5037 ± 0.0004 Å
α	90°
β	101.488 ± 0.002°
γ	90°
Cell volume	2399.19 ± 0.16 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179665 (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 4/51/18.	4511819.cif
122860	2014-09-06	cif/ Updating files of 4511819, 4511820, 4511821, 4511822 Original log message: Adding full bibliography for 4511819--4511822.cif.	4511819.cif
122366	2014-08-22	cif/ Adding structures of 4511819, 4511820, 4511821, 4511822 via cif-deposit CGI script.	4511819.cif