Crystallography Open Database

Information card for entry 4121699

Preview

Coordinates	4121699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O
Calculated formula	C27 H27 N O
SMILES	O=C1[C@H]([C@@H]2N(c3c([C@@]2(C1(C)C)C)cccc3)Cc1ccccc1)c1ccccc1.O=C1[C@@H]([C@H]2N(c3c([C@]2(C1(C)C)C)cccc3)Cc1ccccc1)c1ccccc1
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	10.0359 ± 0.0018 Å
b	10.4992 ± 0.0019 Å
c	10.888 ± 0.002 Å
α	81.541 ± 0.002°
β	69.756 ± 0.002°
γ	70.441 ± 0.002°
Cell volume	1013.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179018 (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 4/12/16.	4121699.cif
112746	2014-05-04	cif/ Updating files of 4121698, 4121699, 4121700 Original log message: Adding full bibliography for 4121698--4121700.cif.	4121699.cif
109965	2014-04-18	cif/ Adding structures of 4121699 via cif-deposit CGI script.	4121699.cif