Crystallography Open Database

Information card for entry 2100630

Preview

Coordinates	2100630.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	4-O-Methylalpinumisoflavone
Formula	C21 H18 O5
Calculated formula	C21 H18 O5
SMILES	COc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C
Title of publication	Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone
Authors of publication	R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida
Journal of publication	Acta Crystallographica, Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	843 - 849
a	8.367 ± 0.0002 Å
b	8.4724 ± 0.0002 Å
c	23.6852 ± 0.0005 Å
α	90°
β	92.514 ± 0.001°
γ	90°
Cell volume	1677.39 ± 0.07 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for all reflections included in the refinement	0.0208
Goodness-of-fit parameter for all reflections included in the refinement	1.1422
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2100630.cif
192324	2017-02-20	cif/2/10/06/ (antanas@kurmis) Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4', 'DUM5', 'DUM6', 'DUM6', 'DUM7', 'DUM8', 'DUM9' and 'DUM10' as dummy atoms in entry 2100630.	2100630.cif
192323	2017-02-20	cif/2/10/06/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entries 2100630, 2100631, 2100632.	2100630.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100630.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100630.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100630.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2100630.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2100630.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2100630.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100630.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100630.cif