Crystallography Open Database

Information card for entry 4027769

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Structure parameters

Formula	C33 H27 N
Calculated formula	C33 H27 N
SMILES	C1(=C(CC(=C1c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1cn(c2ccccc12)C
Title of publication	Synthesis of Tetrasubstituted Cyclopentadienes via Palladium-Catalyzed Reaction of (Z)-2-En-4-yn Acetates and N-Methyl Indoles
Authors of publication	Mei-Jin Zhong; Xiang-Chuan Wang; Hai-Tao Zhu; Jie Hu; Lei Liu; Xue-Yuan Liu; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10955 - 10961
a	10.845 ± 0.005 Å
b	9.451 ± 0.005 Å
c	12.818 ± 0.006 Å
α	90°
β	113.506 ± 0.005°
γ	90°
Cell volume	1204.8 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1309
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
201982 (current)	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.	4027769.cif
178456	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 4/02/77.	4027769.cif
81855	2013-04-17	cif/ Adding structures of 4027769 via cif-deposit CGI script.	4027769.cif