Crystallography Open Database

Information card for entry 2104475

Preview

Coordinates	2104475.cif
Structure factors	2104475.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	ethyl 1',2',3',4',4a',5',6',7'-octahydrodispiro[cyclohexane-1,2'- quinazoline-4',1''-cyclohexane]-8'-carbodithioate
Formula	C21 H34 N2 S2
Calculated formula	C21 H34 N2 S2
SMILES	S=C(SCC)C1=C2NC3(NC4(C2CCC1)CCCCC4)CCCCC3
Title of publication	Structure and conformational analysis of a bidentate pro-ligand, C~21~H~34~N~2~S~2~, from powder synchrotron diffraction data and solid-state DFTB calculations
Authors of publication	Ávila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Rincón, Luis; Fitch, Andrew N.; Brunelli, Michela
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	5
Pages of publication	639 - 646
a	21.7356 ± 0.0004 Å
b	10.0565 ± 0.0002 Å
c	9.45108 ± 0.00018 Å
α	90°
β	99.9602 ± 0.0008°
γ	90°
Cell volume	2034.72 ± 0.07 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Goodness-of-fit parameter for all reflections	2.3
Method of determination	powder diffraction
Diffraction radiation wavelength	0.80098 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180904 (current)	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/44.	2104475.cif 2104475.hkl
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104475.cif 2104475.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104475.cif 2104475.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.	2104475.cif 2104475.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104475.cif 2104475.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104475.cif 2104475.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).	2104475.cif 2104475.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.	2104475.cif 2104475.hkl
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2104475.cif 2104475.hkl
840	2009-11-11	hkl/ Adding FOBS data for the latest COD deposition.	2104475.cif 2104475.hkl
838	2009-11-11	cif/2/ Adding files from data processed in Acta-Cryst-B-2009_05/, Acta-Cryst-C-2009_10/, Acta-Cryst-E-2009_10/ and J-Appl-Cryst-2009_05/.	2104475.cif