Crystallography Open Database

Information card for entry 4027638

Preview

Coordinates	4027638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 N3 O9
Calculated formula	C31 H33 N3 O9
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	29.813 ± 0.004 Å
b	9.5757 ± 0.0016 Å
c	11.6715 ± 0.0018 Å
α	90°
β	111.443 ± 0.008°
γ	90°
Cell volume	3101.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.2455
Weighted residual factors for all reflections included in the refinement	0.2649
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	4027638.cif
81723	2013-04-16	cif/ Adding structures of 4027638 via cif-deposit CGI script.	4027638.cif