Crystallography Open Database

Information card for entry 4027646

Preview

Coordinates	4027646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H48 N6 O6
Calculated formula	C41 H48 N6 O6
Title of publication	Total Synthesis of Pactamycin and Pactamycate: A Detailed Account
Authors of publication	Stephen Hanessian; Ramkrishna Reddy Vakiti; Stéphane Dorich; Shyamapada Banerjee; Benoît Deschênes-Simard
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9458 - 9472
a	6.2487 ± 0.0002 Å
b	12.2923 ± 0.0004 Å
c	13.6193 ± 0.0005 Å
α	113.238 ± 0.002°
β	90.23 ± 0.002°
γ	101.336 ± 0.002°
Cell volume	938.62 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178455 (current)	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 4/02/76.	4027646.cif
81731	2013-04-16	cif/ Adding structures of 4027646 via cif-deposit CGI script.	4027646.cif