Crystallography Open Database

Information card for entry 1572102

Preview

Coordinates	1572102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Br N2 O3
Calculated formula	C29 H27 Br N2 O3
Title of publication	C-H functionalization of 2-alkyl tryptamines: direct assembly of azepino[4,5-<i>b</i>]indoles and total synthesis of ngouniensines.
Authors of publication	Xie, Kejing; Shen, Zeyuan; Cheng, Peng; Dong, Haoxiang; Yu, Zhi-Xiang; Zu, Liansuo
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	12732 - 12738
a	7.1378 ± 0.0008 Å
b	8.1657 ± 0.0005 Å
c	11.6045 ± 0.0011 Å
α	85.389 ± 0.006°
β	79.331 ± 0.009°
γ	68.354 ± 0.008°
Cell volume	617.75 ± 0.11 Å³
Cell temperature	116.5 ± 0.3 K
Ambient diffraction temperature	116.5 ± 0.3 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
294468 (current)	2024-09-06	cif/ Updating files of 1572101, 1572102, 1572103 Original log message: Adding full bibliography for 1572101--1572103.cif.	1572102.cif
293307	2024-07-09	cif/ Adding structures of 1572101, 1572102, 1572103 via cif-deposit CGI script.	1572102.cif