Crystallography Open Database

Information card for entry 4027642

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Structure parameters

Formula	C33 H38 N4 O5 Si
Calculated formula	C33 H38 N4 O5 Si
SMILES	[Si](OC[C@]12O[C@@H]2[C@H](N=N#N)[C@]2(N=C(O[C@H]2C)c2ccc(OC)cc2)[C@]1(O)C)(c1ccccc1)(c1ccccc1)C(C)(C)C
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	17.8975 ± 0.0007 Å
b	7.3027 ± 0.0003 Å
c	28.5293 ± 0.0011 Å
α	90°
β	103.955 ± 0.002°
γ	90°
Cell volume	3618.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0643
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027642.cif
178455	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.	4027642.cif
81727	2013-04-16	cif/ Adding structures of 4027642 via cif-deposit CGI script.	4027642.cif