Crystallography Open Database

Information card for entry 1570105

Preview

Coordinates	1570105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N3 O2
Calculated formula	C30 H25 N3 O2
SMILES	O=C(OC)c1cc(n(n2c3ccccc3cc2c2c3cc(ccc3[nH]c2)C)c1C)c1ccccc1
Title of publication	Organocatalytic atroposelective synthesis of axially chiral <i>N</i>,<i>N</i>'-pyrrolylindoles <i>via de novo</i> indole formation.
Authors of publication	Wang, Cong-Shuai; Xiong, Qi; Xu, Hui; Yang, Hao-Ran; Dang, Yanfeng; Dong, Xiu-Qin; Wang, Chun-Jiang
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12091 - 12097
a	7.3836 ± 0.0002 Å
b	17.6933 ± 0.0006 Å
c	18.4913 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2415.71 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
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
288079 (current)	2023-12-06	cif/ Updating files of 1570105 Original log message: Adding full bibliography for 1570105.cif.	1570105.cif
286935	2023-10-13	cif/ Adding structures of 1570105 via cif-deposit CGI script.	1570105.cif