Crystallography Open Database

Information card for entry 4027798

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Structure parameters

Formula	C20 H18 Br N O8
Calculated formula	C20 H18 Br N O8
SMILES	c1(ccc(cc1)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]2C(=O)[C@@H]1OC(C)(C)O2)c1occc1)N(=O)=O)Br
Title of publication	Enantioselective Synthesis of Protected Nitrocyclohexitols with Five Stereocenters. Total Synthesis of (+)-Pancratistatin
Authors of publication	Fernando Cagide-Fagín; Olaia Nieto-García; Hugo Lago-Santomé; Ricardo Alonso
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11377 - 11382
a	7.8847 ± 0.0003 Å
b	8.9681 ± 0.0003 Å
c	14.7329 ± 0.0005 Å
α	90°
β	102.011 ± 0.005°
γ	90°
Cell volume	1018.97 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.045
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4027798.cif
178456	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 4/02/77.	4027798.cif
81884	2013-04-17	cif/ Adding structures of 4027798 via cif-deposit CGI script.	4027798.cif