Crystallography Open Database

Information card for entry 2230190

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Structure parameters

Chemical name	9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxypropyl)-3,3,6,6-tetramethyl- 1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
Formula	C26 H32 Br N O4
Calculated formula	C26 H32 Br N O4
SMILES	C[C@H](CN1C2=C(C(=O)CC(C2)(C)C)[C@H](C2=C1CC(C)(C)CC2=O)c1cc(Br)ccc1O)O.C[C@@H](CN1C2=C(C(=O)CC(C2)(C)C)[C@@H](C2=C1CC(C)(C)CC2=O)c1cc(Br)ccc1O)O
Title of publication	9-(5-Bromo-2-hydroxyphenyl)-10-(2-hydroxypropyl)-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
Authors of publication	Khalilov, Ali N.; Abdelhamid, Antar A.; Gurbanov, Atash V.; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	o1146
a	10.6685 ± 0.0004 Å
b	16.819 ± 0.0005 Å
c	14.126 ± 0.0005 Å
α	90°
β	106.303 ± 0.003°
γ	90°
Cell volume	2432.76 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0812
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181223 (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 2/23/01.	2230190.cif 2230190.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.	2230190.cif 2230190.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230190.cif 2230190.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.	2230190.cif 2230190.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230190.cif 2230190.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230190.cif 2230190.hkl
20269	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2230190 via cif-deposit CGI script.	2230190.cif