Crystallography Open Database

Information card for entry 4116197

Preview

Coordinates	4116197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H57 N5 O9
Calculated formula	C34 H65 N6 O11.5
Title of publication	Crystal Structure and Total Synthesis of Globomycin: Establishment of Relative and Absolute Configurations
Authors of publication	Hiroshi Kogen; Toshihiro Kiho; Mizuka Nakayama; Youji Furukawa; Takeshi Kinoshita; Masatoshi Inukai
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10214 - 10215
a	26.711 ± 0.003 Å
b	26.711 ± 0.003 Å
c	9.884 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	6107 ± 3 Å³
Cell temperature	128.2 K
Ambient diffraction temperature	128.2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.0703
Goodness-of-fit parameter for significantly intense reflections	1.158
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4116197.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116197.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.	4116197.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116197.cif
70776	2013-01-04	cif/ Adding structures of 4116197 via cif-deposit CGI script.	4116197.cif