Crystallography Open Database

Information card for entry 1517385

Preview

Coordinates	1517385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl N O5
Calculated formula	C21 H22 Cl N O5
SMILES	Cl[C@H]1[C@H]2[C@]3(c4cccc5N(C(=O)[C@H](c45)C([C@H]([C@H]3OC2=O)C1)(C)C)C)C(=O)OC.Cl[C@@H]1[C@@H]2[C@@]3(c4cccc5N(C(=O)[C@@H](c45)C([C@@H]([C@@H]3OC2=O)C1)(C)C)C)C(=O)OC
Title of publication	Progress toward the Total Synthesis of N-Methylwelwitindolinone B Isothiocyanate.
Authors of publication	Cleary, Leah; Pitzen, Jennifer; Brailsford, John A.; Shea, Kenneth J.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4460
a	11.0367 ± 0.0006 Å
b	9.0626 ± 0.0005 Å
c	19.1081 ± 0.001 Å
α	90°
β	98.327 ± 0.0007°
γ	90°
Cell volume	1891.07 ± 0.18 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.043
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517385.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 {}'	1517385.cif
123127	2014-09-06	cif/ Updating files of 1517385, 1517386 Original log message: Adding full bibliography for 1517385--1517386.cif.	1517385.cif
122163	2014-08-18	cif/ Adding structures of 1517385 via cif-deposit CGI script.	1517385.cif