Crystallography Open Database

Information card for entry 7245190

Preview

Coordinates	7245190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O2
Calculated formula	C18 H19 N O2
SMILES	O=C1N(c2ccccc2[C@]1(C[C@@H](O)c1ccccc1)C)C.O=C1N(c2ccccc2[C@@]1(C[C@H](O)c1ccccc1)C)C
Title of publication	Redox-neutral ketyl radical coupling/cyclization of carbonyls with N-aryl acrylamides through consecutive photoinduced electron transfer
Authors of publication	Qu, Zhonghua; Tian, Tong; Tan, Yongbo; Ji, Xiaochen; Deng, Guo-Jun; Huang, Huawen
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	19
Pages of publication	7403 - 7409
a	7.8246 ± 0.0006 Å
b	9.2051 ± 0.0007 Å
c	10.7849 ± 0.0012 Å
α	94.614 ± 0.008°
β	101.272 ± 0.008°
γ	99.213 ± 0.007°
Cell volume	746.96 ± 0.12 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
278421 (current)	2022-10-07	cif/ Updating files of 7245189, 7245190 Original log message: Adding full bibliography for 7245189--7245190.cif.	7245190.cif
276853	2022-07-23	cif/ Adding structures of 7245189, 7245190 via cif-deposit CGI script.	7245190.cif