Crystallography Open Database

Information card for entry 2231249

Preview

Coordinates	2231249.cif
Structure factors	2231249.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(2a<i>R</i>,2b<i>R</i>)-6-(1-Hydroxypropan-2-yl)-2a,2b-diphenyl-2a,2b,6,7- tetrahydro-5<i>H</i>-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene- 1,4(2<i>H</i>,3<i>H</i>)-dithione
Chemical name	(4<i>R</i>,11<i>R</i>)-9-(1-hydroxypropan-2-yl)-4,11-diphenyl-1,3,5,7,9- pentaazatricyclo[5.3.1.0^4,11^]undecane-2,6-dithione
Formula	C21 H23 N5 O S2
Calculated formula	C21 H23 N5 O S2
SMILES	C1N(CN2C(=S)NC3(C2(c2ccccc2)N1C(=S)N3)c1ccccc1)[C@H](CO)C
Title of publication	(4<i>R</i>,11<i>R</i>)-9-(1-hydroxypropan-2-yl)-4,11-diphenyl-1,3,5,7,9-pentaazatricyclo[5.3.1.0^4,11^]undecane-2,6-dithione
Authors of publication	Wang, Meng; Wang, Jungang; Xiang, Jiacheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o2060
a	9.003 ± 0.0009 Å
b	12.6382 ± 0.0013 Å
c	18.583 ± 0.0002 Å
α	90°
β	100.169 ± 0.002°
γ	90°
Cell volume	2081.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
181234 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/12.	2231249.cif 2231249.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231249.cif 2231249.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231249.cif 2231249.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.	2231249.cif 2231249.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231249.cif 2231249.hkl
27163	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231249 via cif-deposit CGI script.	2231249.cif