Crystallography Open Database

Information card for entry 4025127

Preview

Coordinates	4025127.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	(Z)-ethyl-2-(5-(alloxy)-2-(tert.butyldimethylsiloxy)-4-methoxyphenyl)-2- (diphenylphosphorylimino)acetate
Formula	C32 H40 N O6 P Si
Calculated formula	C32 H40 N O6 P Si
SMILES	c1(c(O[Si](C)(C)C(C)(C)C)cc(OC)c(OCC=C)c1)/C(=N/P(=O)(c1ccccc1)c1ccccc1)C(=O)OCC
Title of publication	Synthesis of Methoxyfumimycin with 1,2-Addition to Ketimines
Authors of publication	Patrick J. Gross; Caroline E. Hartmann; Martin Nieger; Stefan Bräse
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	229 - 232
a	12.039 ± 0.002 Å
b	21.525 ± 0.002 Å
c	13.205 ± 0.002 Å
α	90°
β	109.94 ± 0.01°
γ	90°
Cell volume	3216.8 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.066
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025127.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4025127.cif
192782	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	4025127.cif
178430	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51.	4025127.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4025127.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025127.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025127.cif
10899	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025127 via cif-deposit CGI script.	4025127.cif