Crystallography Open Database

Information card for entry 4500251

Preview

Coordinates	4500251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O4
Calculated formula	C16 H13 N O4
SMILES	O=C1N(C(=O)c2ccccc12)CCc1cc(O)c(O)cc1
Title of publication	Structural Study on Solvates of Dopamine-Based Cyclic Imide Derivatives
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	768
a	23.4842 ± 0.0015 Å
b	5.0207 ± 0.0004 Å
c	25.7292 ± 0.0016 Å
α	90°
β	115.859 ± 0.004°
γ	90°
Cell volume	2729.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.086
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
179533 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/02.	4500251.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500251.cif
34420	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500251 via cif-deposit CGI script.	4500251.cif