Crystallography Open Database

Information card for entry 7242948

Preview

Coordinates	7242948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 N2
Calculated formula	C30 H22 N2
SMILES	c12c(c3ccccc3[nH]2)C(=CC(c2ccccc2)(c2ccccc2)N=C1)c1ccccc1
Title of publication	Synthesis of tetrahydro-β-carbolines from 2-indolylmethyl azides and propargylic alcohols
Authors of publication	Yin, Haiting; Ma, Qin; Wang, Yushan; Gu, Xiaoxia; Feng, Zhijun; Wu, Yunjun; Wang, Ming; Wang, Shaoyin
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	32
Pages of publication	19639 - 19646
a	14.5637 ± 0.0013 Å
b	10.7601 ± 0.001 Å
c	16.2434 ± 0.0015 Å
α	90°
β	98.077 ± 0.001°
γ	90°
Cell volume	2520.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
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	0.0779
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
265663 (current)	2021-06-02	cif/ Adding structures of 7242947, 7242948 via cif-deposit CGI script.	7242948.cif