Crystallography Open Database

Information card for entry 4121700

Preview

Coordinates	4121700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N2 O4
Calculated formula	C30 H26 N2 O4
SMILES	O1[C@H]2[C@]3([C@H](CC[C@@H]2N(c2c3cccc2)Cc2ccccc2)C1=O)CCN1C(=O)c2ccccc2C1=O.O1[C@@H]2[C@@]3([C@@H](CC[C@H]2N(c2c3cccc2)Cc2ccccc2)C1=O)CCN1C(=O)c2ccccc2C1=O
Title of publication	Dearomative indole (3 + 2) cycloaddition reactions.
Authors of publication	Li, Hui; Hughes, Russell P.; Wu, Jimmy
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6288 - 6296
a	13.0202 ± 0.0008 Å
b	10.2694 ± 0.0007 Å
c	18.7419 ± 0.0012 Å
α	90°
β	105.571 ± 0.001°
γ	90°
Cell volume	2414 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0535
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179019 (current)	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 4/12/17.	4121700.cif
112746	2014-05-04	cif/ Updating files of 4121698, 4121699, 4121700 Original log message: Adding full bibliography for 4121698--4121700.cif.	4121700.cif
109967	2014-04-18	cif/ Adding structures of 4121700 via cif-deposit CGI script.	4121700.cif