Crystallography Open Database

Information card for entry 7116285

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Structure parameters

Formula	C28 H19 N O
Calculated formula	C28 H19 N O
SMILES	O=C1c2c(NC31c1ccccc1C(=C3c1ccccc1)c1ccccc1)cccc2
Title of publication	Multi-site cyclization via initial C-H activation using a rhodium(iii) catalyst: rapid assembly of frameworks containing indoles and indolines.
Authors of publication	Huang, Ji-Rong; Qin, Liu; Zhu, Yu-Qin; Song, Qiang; Dong, Lin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	14
Pages of publication	2844
a	9.9451 ± 0.0006 Å
b	10.9422 ± 0.0005 Å
c	18.8339 ± 0.0011 Å
α	90°
β	90.772 ± 0.006°
γ	90°
Cell volume	2049.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
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.	7116285.cif
180276	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 7/11/62.	7116285.cif
130946	2015-02-04	cif/ Updating files of 7116285, 7116286 Original log message: Adding full bibliography for 7116285--7116286.cif.	7116285.cif
129370	2015-01-06	cif/ Adding structures of 7116285, 7116286 via cif-deposit CGI script.	7116285.cif