Crystallography Open Database

Information card for entry 1549405

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Structure parameters

Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	O=C(OC)N1c2ccccc2C[C@@H]1c1cc(OC)ccc1
Title of publication	Enantioselective radical process for synthesis of chiral indolines by metalloradical alkylation of diverse C(sp<sup>3</sup>)-H bonds.
Authors of publication	Wen, Xin; Wang, Yong; Zhang, X. Peter
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	22
Pages of publication	5082 - 5086
a	7.731 ± 0.0003 Å
b	8.2071 ± 0.0003 Å
c	11.5044 ± 0.0004 Å
α	90°
β	107.779 ± 0.0011°
γ	90°
Cell volume	695.08 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549405.cif
228653	2019-11-17	cif/ Updating files of 1549405, 1549406, 1549407, 1549408 Original log message: Adding full bibliography for 1549405--1549408.cif.	1549405.cif
207760	2018-05-14	cif/ Adding structures of 1549405, 1549406, 1549407, 1549408 via cif-deposit CGI script.	1549405.cif