Crystallography Open Database

Information card for entry 1572103

Preview

Coordinates	1572103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 N2 O2 S
Calculated formula	C33 H32 N2 O2 S
SMILES	S(=O)(=O)(N1[C@@H]([C@@H](c2ccccc2)c2[nH]c3c(c2CC1)cccc3)CCc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]([C@H](c2ccccc2)c2[nH]c3c(c2CC1)cccc3)CCc1ccccc1)c1ccc(cc1)C
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	12.115 ± 0.003 Å
b	20.818 ± 0.004 Å
c	21.153 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5335 ± 1.8 Å³
Cell temperature	115 ± 0.14 K
Ambient diffraction temperature	115 ± 0.14 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.17
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
294468 (current)	2024-09-06	cif/ Updating files of 1572101, 1572102, 1572103 Original log message: Adding full bibliography for 1572101--1572103.cif.	1572103.cif
293307	2024-07-09	cif/ Adding structures of 1572101, 1572102, 1572103 via cif-deposit CGI script.	1572103.cif