Crystallography Open Database

Information card for entry 2238247

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Structure parameters

Chemical name	<i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
Formula	C23 H30 N2 O4
Calculated formula	C23 H30 N2 O4
SMILES	COc1ccc(c(c1)CN1CN([C@@H]2[C@H]1CCCC2)Cc1cc(OC)ccc1O)O
Title of publication	<i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
Authors of publication	Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1057 - o1058
a	6.4135 ± 0.0003 Å
b	11.4099 ± 0.0006 Å
c	27.8249 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2036.15 ± 0.18 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238247.cif 2238247.hkl
181304	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 2/23/82.	2238247.cif 2238247.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.	2238247.cif 2238247.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238247.cif 2238247.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238247.cif 2238247.hkl
87504	2013-08-27	cif/ Adding structures of 2238247 via cif-deposit CGI script.	2238247.cif