Crystallography Open Database

Information card for entry 1515980

Preview

Coordinates	1515980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 N4 O4
Calculated formula	C36 H44 N4 O4
SMILES	c12c(cccc2)N[C@@]23[C@@]1([C@H]([C@@H]1C(C)(CC(=C[C@H]21)C)C)c1c(c2ccccc2[nH]1)CCNC(=O)OCC)CCN3C(=O)OCC.c12c(cccc2)N[C@]23[C@]1([C@@H]([C@H]1C(C)(CC(=C[C@@H]21)C)C)c1c(c2ccccc2[nH]1)CCNC(=O)OCC)CCN3C(=O)OCC
Title of publication	Remarkable switch of regioselectivity in diels-alder reaction: divergent total synthesis of borreverine, caulindoles, and flinderoles.
Authors of publication	Dethe, Dattatraya H.; Erande, Rohan D.; Dherange, Balu D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2764 - 2767
a	25.739 ± 0.005 Å
b	9.667 ± 0.005 Å
c	12.857 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3199 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515980.cif
115915	2014-06-05	cif/ Updating files of 1515980, 1515981, 1515982, 1515983, 1515984, 1515985, 1515986, 1515987 Original log message: Adding full bibliography for 1515980--1515987.cif.	1515980.cif
112902	2014-05-06	cif/ Adding structures of 1515980 via cif-deposit CGI script.	1515980.cif