Crystallography Open Database

Information card for entry 4026905

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Structure parameters

Formula	C26 H26 Br2 N2 O3
Calculated formula	C26 H26 Br2 N2 O3
SMILES	Brc1ccc(N(C(=O)OCCC2=CCC=CCCC=CC2)C(=O)Nc2ccc(Br)cc2)cc1
Title of publication	An Approach to Mimicking the Sesquiterpene Cyclase Phase by Nickel-Promoted Diene/Alkyne Cooligomerization
Authors of publication	Dane Holte; Daniel C. G. Götz; Phil S. Baran
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	825 - 842
a	12.4712 ± 0.0003 Å
b	12.558 ± 0.0003 Å
c	15.8397 ± 0.0004 Å
α	90°
β	96.244 ± 0.001°
γ	90°
Cell volume	2465.99 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4026905.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026905.cif
178448	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 4/02/69.	4026905.cif
80963	2013-04-11	cif/ Adding structures of 4026905 via cif-deposit CGI script.	4026905.cif