Crystallography Open Database

Information card for entry 2017478

2017477 << 2017478 >> 2017479

Preview

Coordinates	2017478.cif
Structure factors	2017478.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	Narconumal, Enallylpropymal
Chemical name	5-allyl-5-isopropyl-1-methylbarbituric acid
Formula	C11 H16 N2 O3
Calculated formula	C11 H16 N2 O3
SMILES	N1(C(=O)NC(=O)C(C1=O)(C(C)C)CC=C)C
Title of publication	Hydrogen-bond motifs in <i>N</i>-monosubstituted derivatives of barbituric acid: 5-allyl-5-isopropyl-1-methylbarbituric acid (enallylpropymal) and 1,5-di(but-2-enyl)-5-ethylbarbituric acid
Authors of publication	Gelbrich, Thomas; Zencirci, Neslihan; Griesser, Ulrich J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	o55 - o58
a	6.416 ± 0.0007 Å
b	7.9559 ± 0.0008 Å
c	11.9569 ± 0.0012 Å
α	77.574 ± 0.007°
β	80.837 ± 0.007°
γ	75.518 ± 0.006°
Cell volume	573.51 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1257
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2017478.cif 2017478.hkl
180843	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/74.	2017478.cif 2017478.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017478.cif 2017478.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017478.cif 2017478.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2017478.cif 2017478.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017478.cif 2017478.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2017478.cif 2017478.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2017478.cif 2017478.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2017478.cif 2017478.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2017478.cif