Crystallography Open Database

Information card for entry 2204038

2204037 << 2204038 >> 2204039

Preview

Coordinates	2204038.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	3-(3-chloro-3-methyl-1,2,3,4-tetrahydrocarbazole-2-yl)-propanenitrile
Formula	C16 H17 Cl N2
Calculated formula	C16 H17 Cl N2
SMILES	Cl[C@@]1(Cc2c3ccccc3[nH]c2C[C@@H]1CCC#N)C.Cl[C@]1(Cc2c3ccccc3[nH]c2C[C@H]1CCC#N)C
Title of publication	3-(3-Chloro-3-methyl-1,2,3,4-tetrahydrocarbazole-2-yl)propanenitrile
Authors of publication	Shi, Hai-Jian; Hu, Yue-Fei; Hu, Hong-Wen
Journal of publication	Acta Crystallographica, Section E
Year of publication	2004
Journal volume	60
Journal issue	8
Pages of publication	o1380 - o1381
a	14.81 ± 0.003 Å
b	7.94 ± 0.01 Å
c	12.049 ± 0.002 Å
α	90°
β	99.99 ± 0.1°
γ	90°
Cell volume	1395.4 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0947
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301803 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure.	2204038.cif
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2204038.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2204038.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2204038.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2204038.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2204038.cif
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.	2204038.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2204038.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2204038.cif
101	2008-02-08	Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying.	2204038.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2204038.cif