Crystallography Open Database

Information card for entry 1501920

1501919 << 1501920 >> 1501921

Preview

Coordinates	1501920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 Br N2 O6
Calculated formula	C26 H25 Br N2 O6
SMILES	Brc1c(cccc1)C(=O)[C@]1([C@H]2O[C@@H](COC)[C@@H]3OC(O[C@]23C(=O)N1)(C)C)c1c2c([nH]c1)cccc2
Title of publication	Total synthesis of (+)-isatisine A.
Authors of publication	Lee, Jihoon; Panek, James S.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	3
Pages of publication	502 - 505
a	8.208 ± 0.0003 Å
b	14.4061 ± 0.0005 Å
c	10.6072 ± 0.0004 Å
α	90°
β	109.691 ± 0.001°
γ	90°
Cell volume	1180.91 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.025
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	0.769
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501920.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501920.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501920.cif
35261	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501920 via cif-deposit CGI script.	1501920.cif