Crystallography Open Database

Information card for entry 4070316

Preview

Coordinates	4070316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 B F3 N8 O4 P S W
Calculated formula	C19 H29 B F3 N8 O4 P S W
SMILES	[WH]12([P](C)(C)C)([N]3CC(=CC=3C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)N=O.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Michael−Aldol Ring Closures with Dihapto-Coordinated Pyrrole Complexes and the Synthesis of Tetrahydroindole Cores
Authors of publication	Welch, Kevin D.; Harrison, Daniel P.; Sabat, Michal; Hejazi, Emily Z.; Parr, Brendan T.; Fanelli, Matthew G.; Gianfrancesco, Nicole A.; Nagra, Dalsher S.; Myers, William H.; Harman, W. Dean
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	20
Pages of publication	5960
a	11.8772 ± 0.0003 Å
b	8.4775 ± 0.0002 Å
c	27.0201 ± 0.0006 Å
α	90°
β	90.957 ± 0.001°
γ	90°
Cell volume	2720.25 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	9
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	0.0473
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
178592 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/03.	4070316.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4070316.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 {}'	4070316.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070316.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070316.cif
40687	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070316 via cif-deposit CGI script.	4070316.cif