Crystallography Open Database

Information card for entry 4500252

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Structure parameters

Formula	C16 H15 N O5
Calculated formula	C16 H15 N O5
SMILES	O=C1N(C(=O)c2ccccc12)CCc1cc(O)c(O)cc1.O
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	26.316 ± 0.011 Å
b	7.329 ± 0.004 Å
c	7.737 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1492.2 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500252.cif
179533	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.	4500252.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500252.cif
34421	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500252 via cif-deposit CGI script.	4500252.cif