Crystallography Open Database

Information card for entry 2236563

Preview

Coordinates	2236563.cif
Structure factors	2236563.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(±)-(4b<i>S</i>,8a<i>R</i>,10a<i>S</i>)-10a-Ethynyl-4b,8,8-trimethyl-3,7- dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
Formula	C21 H18 N2 O2
Calculated formula	C21 H18 N2 O2
SMILES	O=C1C(=C[C@]2(C(=C1)[C@]1(C=C(C(=O)C([C@@H]1CC2)(C)C)C#N)C)C#C)C#N.O=C1C(=C[C@@]2(C(=C1)[C@@]1(C=C(C(=O)C([C@H]1CC2)(C)C)C#N)C)C#C)C#N
Title of publication	(±)-(4b<i>S</i>,8a<i>R</i>,10a<i>S</i>)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
Authors of publication	Zheng, Suqing; Resch, Daniel; Honda, Tadashi; Jasinski, Jerry P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	o3095 - o3096
a	7.3012 ± 0.0002 Å
b	12.9843 ± 0.0003 Å
c	18.4254 ± 0.0004 Å
α	95.051 ± 0.002°
β	96.284 ± 0.002°
γ	92.338 ± 0.002°
Cell volume	1727.26 ± 0.07 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 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	0.0634
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181287 (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 2/23/65.	2236563.cif 2236563.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.	2236563.cif 2236563.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236563.cif 2236563.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.	2236563.cif 2236563.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236563.cif 2236563.hkl
70141	2012-12-21	cif/ Adding structures of 2236563 via cif-deposit CGI script.	2236563.cif