Crystallography Open Database

Information card for entry 7131723

Preview

Coordinates	7131723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N5 O
Calculated formula	C18 H16 N5 O
SMILES	O=C(N1[C@H]2Nc3c([C@@]2(N=N#N)CC1)c(ccc3)C)c1ccccc1
Title of publication	Enantioselective synthesis of 3a-azido-pyrroloindolines by copper-catalyzed asymmetric dearomative azidation of tryptamines.
Authors of publication	Lin, Cheng-Zhou; Jiang, Ling-Feng; Zhang, Guang-Yi; Zhou, Fang-Shuai; Wu, Shao-Hua; Cao, Jing; Deng, Qing-Hai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	50
Pages of publication	7831 - 7834
a	7.9211 ± 0.0002 Å
b	8.4929 ± 0.0002 Å
c	24.4236 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1643.05 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.42 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	0.0465
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
284855 (current)	2023-07-05	cif/ Updating files of 7131723 Original log message: Adding full bibliography for 7131723.cif.	7131723.cif
284048	2023-05-30	cif/ Adding structures of 7131723 via cif-deposit CGI script.	7131723.cif