Crystallography Open Database

Information card for entry 4123030

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Structure parameters

Formula	C29 H26 Br N O4 S
Calculated formula	C29 H26 Br N O4 S
SMILES	Brc1ccc(C(=O)Oc2c3C(=C4CN(S(=O)(=O)c5ccc(cc5)C)CC4C(=Cc3ccc2)C)C)cc1
Title of publication	Ni(NHC)]-Catalyzed Cycloaddition of Diynes and Tropone: Apparent Enone Cycloaddition Involving an 8π Insertion.
Authors of publication	Kumar, Puneet; Thakur, Ashish; Hong, Xin; Houk, K. N.; Louie, Janis
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141205115205004
a	10.7009 ± 0.0001 Å
b	11.9592 ± 0.0002 Å
c	12.041 ± 0.0002 Å
α	95.2769 ± 0.0008°
β	111.332 ± 0.001°
γ	110.844 ± 0.0009°
Cell volume	1297.32 ± 0.04 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123030.cif
179032	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123030.cif
128279	2014-12-06	cif/ Adding structures of 4123030 via cif-deposit CGI script.	4123030.cif