Crystallography Open Database

Information card for entry 4132799

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Structure parameters

Formula	C22 H23 N O
Calculated formula	C22 H23 N O
SMILES	[C@@]12(CC(=CC[C@@]1(c1ccccc1N2C)C)C(=O)C)c1ccccc1.[C@]12(CC(=CC[C@]1(c1ccccc1N2C)C)C(=O)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	7.9251 ± 0.0001 Å
b	28.218 ± 0.0004 Å
c	7.5682 ± 0.0001 Å
α	90°
β	95.489 ± 0.001°
γ	90°
Cell volume	1684.72 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4132799.cif
242699	2019-11-26	cif/ Adding structures of 4132799 via cif-deposit CGI script.	4132799.cif