Crystallography Open Database

Information card for entry 7116089

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Structure parameters

Formula	C34 H31 N O2
Calculated formula	C34 H31 N O2
SMILES	O=C1N(c2ccc(cc2)C)C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2[C@@H]1C(=C\c1ccc(cc1)C)\C2=C/c1ccc(cc1)C
Title of publication	Palladium-catalyzed [2+1+1] annulation of norbornenes with (z)-bromostyrenes: synthesis of bismethylenecyclobutanes via twofold C(sp2)-H bond activation
Authors of publication	Jiangang Mao; Weiliang Bao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15726
a	13.2828 ± 0.00018 Å
b	10.65296 ± 0.00014 Å
c	37.6191 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5323.15 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116089.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116089.cif
129037	2014-12-24	cif/ Adding structures of 7116089 via cif-deposit CGI script.	7116089.cif