Crystallography Open Database

Information card for entry 2017385

2017384 << 2017385 >> 2017386

Preview

Coordinates	2017385.cif
Structure factors	2017385.hkl
Original IUCr paper	HTML

Structure parameters

Common name	</i>rac</i>-5-formyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine
Chemical name	</i>rac</i>-5-formyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine
Formula	C13 H17 N O S
Calculated formula	C13 H17 N O S
SMILES	S1C(CC(N(c2c1cccc2)C=O)C)(C)C
Title of publication	<i>rac</i>-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and <i>rac</i>-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
Authors of publication	Kanagasabapathy, Thanikasalam; Krishnaswamy, Panchanatheswaran; Ramasubbu, Jeyaraman
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	o579 - o582
a	9.6038 ± 0.0008 Å
b	9.9485 ± 0.0008 Å
c	13.6818 ± 0.0011 Å
α	90°
β	107.713 ± 0.002°
γ	90°
Cell volume	1245.23 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180842 (current)	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 2/01/73.	2017385.cif 2017385.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.	2017385.cif 2017385.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017385.cif 2017385.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.	2017385.cif 2017385.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2017385.cif 2017385.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017385.cif 2017385.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).	2017385.cif 2017385.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.	2017385.cif 2017385.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.	2017385.cif 2017385.hkl
927	2009-12-10	hkl/ Adding Fobs files for the most recent Acta Cryts. deposited coordinates.	2017385.cif 2017385.hkl
915	2009-12-07	cif/2/ Adding CIFs from the Acta-Cryst-C-2009_11/ and Acta-Cryst-E-2009_11/ deposition.	2017385.cif