Crystallography Open Database

Information card for entry 2237287

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Structure parameters

Chemical name	<i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a- octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}diphenol
Formula	C21 H24 F2 N2 O2
Calculated formula	C21 H24 F2 N2 O2
SMILES	Fc1cc(CN2[C@@H]3[C@H](N(Cc4c(O)ccc(F)c4)C2)CCCC3)c(O)cc1
Title of publication	<i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-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	2
Pages of publication	o217
a	15.4029 ± 0.0004 Å
b	18.7822 ± 0.0004 Å
c	6.1639 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1783.22 ± 0.08 Å³
Cell temperature	120 ± 0.5 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.42
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.	2237287.cif 2237287.hkl
181294	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 2/23/72.	2237287.cif 2237287.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2237287.cif 2237287.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.	2237287.cif 2237287.hkl
75609	2013-03-10	hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files.	2237287.cif 2237287.hkl
75287	2013-03-09	cif/ Adding structures of 2237287 via cif-deposit CGI script.	2237287.cif