Crystallography Open Database

Information card for entry 4027643

Preview

Structure parameters

Formula	C32 H32 Br N5 O7
Calculated formula	C32 H32 Br N5 O7
SMILES	Brc1ccc(C(=O)OC[C@]2(O)[C@H](Nc3cc(ccc3)C(=O)C)[C@@H](N=N#N)[C@@]3(N=C(O[C@@H]3C)c3ccc(OC)cc3)[C@@]2(O)C)cc1
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	18.9799 ± 0.0018 Å
b	28.093 ± 0.003 Å
c	6.3717 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3397.4 ± 0.6 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
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.	4027643.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.	4027643.cif
81728	2013-04-16	cif/ Adding structures of 4027643 via cif-deposit CGI script.	4027643.cif