Crystallography Open Database

Information card for entry 2230062

Preview

Coordinates	2230062.cif
Structure factors	2230062.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
Formula	C21 H23 Cl N2 O2
Calculated formula	C21 H23 Cl N2 O2
SMILES	Clc1ccccc1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(CC[C@@]2(C)C=C1)C(C)C.Clc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(CC[C@]2(C)C=C1)C(C)C
Title of publication	<i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione
Authors of publication	Huang, Jian-Xin; Duan, Wen-Gui; Ma, Xian-Li; Mo, Qi-Jin; Liang, Yin-Hua
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	o1251
a	18.505 ± 0.009 Å
b	27.012 ± 0.013 Å
c	7.63 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3814 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	32
Hermann-Mauguin space group symbol	P b a 2
Hall space group symbol	P 2 -2ab
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
211406 (current)	2018-10-12	cif/2/23/00/ Correcting a mistake in the _cod_depositor_comments data item value.	2230062.cif 2230062.hkl
211405	2018-10-12	cif/2/23/00/ Correcting the _chemical_name_systematic data item value in entry 2230062 by replacing the question mark symbol ('?') with the closing angle bracket symbol '<' after consulting the original publication.	2230062.cif 2230062.hkl
181222	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 2/23/00.	2230062.cif 2230062.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2230062.cif 2230062.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230062.cif 2230062.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.	2230062.cif 2230062.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230062.cif 2230062.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230062.cif 2230062.hkl
20129	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2230062 via cif-deposit CGI script.	2230062.cif