Crystallography Open Database

Information card for entry 1549406

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Structure parameters

Formula	C34 H51 N3 O4
Calculated formula	C34 H51 N3 O4
SMILES	O(C)C(=O)N(c1ccccc1CON1C(CCCC1(C)C)(C)C)C(ON1C(CCCC1(C)C)(C)C)c1ccccc1
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	14.4518 ± 0.0005 Å
b	15.8358 ± 0.0005 Å
c	14.1208 ± 0.0004 Å
α	90°
β	93.946 ± 0.001°
γ	90°
Cell volume	3223.97 ± 0.18 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	0.0343
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1549406.cif
228653	2019-11-17	cif/ Updating files of 1549405, 1549406, 1549407, 1549408 Original log message: Adding full bibliography for 1549405--1549408.cif.	1549406.cif
207760	2018-05-14	cif/ Adding structures of 1549405, 1549406, 1549407, 1549408 via cif-deposit CGI script.	1549406.cif