Crystallography Open Database

Information card for entry 4023608

Preview

Coordinates	4023608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O5
Calculated formula	C22 H23 N O5
SMILES	O[C@@H]([C@@](C(OC)OC)(C)c1ccc2ccccc2c1)c1ccc(N(=O)=O)cc1.O[C@H]([C@](C(OC)OC)(C)c1ccc2ccccc2c1)c1ccc(N(=O)=O)cc1
Title of publication	Germanium(II)-Mediated Reductive Cross-Aldol Reaction of Bromoaldehydes with Aldehydes: NMR Studies and ab Initio Calculations
Authors of publication	Shin-ya Tanaka; Nobuo Tagashira; Kouji Chiba; Makoto Yasuda; Akio Baba
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	6312 - 6320
a	10.3715 ± 0.0015 Å
b	14.02 ± 0.002 Å
c	7.6066 ± 0.0012 Å
α	102.699 ± 0.013°
β	97.108 ± 0.014°
γ	109.078 ± 0.012°
Cell volume	996.6 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023608.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023608.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023608.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.	4023608.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023608.cif