Crystallography Open Database

Information card for entry 4132798

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Structure parameters

Formula	C19 H21 N O
Calculated formula	C19 H21 N O
SMILES	[C@]12([C@@](c3ccccc3N1C)(CCCO2)C)c1ccccc1.[C@@]12([C@](c3ccccc3N1C)(CCCO2)C)c1ccccc1
Title of publication	Tandem Allylation/1,2-Boronate Rearrangement for the Asymmetric Synthesis of Indolines with Adjacent Quaternary Stereocenters.
Authors of publication	Panda, Santanu; Ready, Joseph M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	41
Pages of publication	13242 - 13252
a	6.69 ± 0.002 Å
b	14.091 ± 0.004 Å
c	31.349 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	2955.2 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132798.cif
242698	2019-11-26	cif/ Adding structures of 4132798 via cif-deposit CGI script.	4132798.cif