Crystallography Open Database

Information card for entry 4030473

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Structure parameters

Formula	C74 H62 Br2 Cl2 N6 O4
Calculated formula	C74 H62 Br2 Cl2 N6 O4
Title of publication	Catalyst-controlled chemoselective reaction of 3-indolylmethanols with cyclic enaminones leading to c2-functionalized indoles.
Authors of publication	Li, Xin; Tan, Wei; Gong, Yu-Xin; Shi, Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1841 - 1848
a	9.0626 ± 0.0005 Å
b	14.5164 ± 0.001 Å
c	12.4684 ± 0.0009 Å
α	90°
β	106.449 ± 0.004°
γ	90°
Cell volume	1573.16 ± 0.18 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030473.cif
178483	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030473.cif
132951	2015-03-04	cif/ Updating files of 4030473 Original log message: Adding full bibliography for 4030473.cif.	4030473.cif
129921	2015-01-17	cif/ Adding structures of 4030473 via cif-deposit CGI script.	4030473.cif