Crystallography Open Database

Information card for entry 4027639

Preview

Coordinates	4027639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 N4 O4 Si
Calculated formula	C31 H32 N4 O4 Si
SMILES	[Si](OC[C@]12O[C@H]1[C@H](N=N#N)[C@]1(N=C(O[C@H]1C)c1ccccc1)C2=O)(C(C)(C)C)(c1ccccc1)c1ccccc1
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	15.7089 ± 0.0005 Å
b	9.9523 ± 0.0003 Å
c	19.9434 ± 0.0007 Å
α	90°
β	112.017 ± 0.002°
γ	90°
Cell volume	2890.56 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4027639.cif
81724	2013-04-16	cif/ Adding structures of 4027639 via cif-deposit CGI script.	4027639.cif