Crystallography Open Database

Information card for entry 4511821

Preview

Coordinates	4511821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H17 N O5
Calculated formula	C7 H17 N O5
SMILES	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC
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	4.571 ± 0.004 Å
b	10.174 ± 0.008 Å
c	19.653 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	914 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0815
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
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.	4511821.cif
122860	2014-09-06	cif/ Updating files of 4511819, 4511820, 4511821, 4511822 Original log message: Adding full bibliography for 4511819--4511822.cif.	4511821.cif
122366	2014-08-22	cif/ Adding structures of 4511819, 4511820, 4511821, 4511822 via cif-deposit CGI script.	4511821.cif