Crystallography Open Database

Information card for entry 4109982

Preview

Coordinates	4109982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H64 Br N O16
Calculated formula	C61 H64 Br N O16
Title of publication	Simultaneous Arming and Structure/Activity Studies of Natural Products Employing O-H Insertions: An Expedient and Versatile Strategy for Natural Products-Based Chemical Genetics
Authors of publication	Satyamaheshwar Peddibhotla; Yongjun Dang; Jun O. Liu; Daniel Romo
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12222 - 12231
a	23.445 ± 0.001 Å
b	21.683 ± 0.001 Å
c	13.647 ± 0.0006 Å
α	90°
β	110.28 ± 0.02°
γ	90°
Cell volume	6507.5 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109982.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109982.cif
58761	2012-05-30	cif/ Adding structures of 4109982 via cif-deposit CGI script.	4109982.cif