Crystallography Open Database

Information card for entry 7131076

Preview

Coordinates	7131076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O2
Calculated formula	C16 H18 N2 O2
SMILES	O=C1N2[C@@]3([C@@]4(N(CC(=C)C3)C(=O)CC4)CC(=C)C2)C=C1.O=C1N2[C@]3([C@]4(N(CC(=C)C3)C(=O)CC4)CC(=C)C2)C=C1
Title of publication	Stereoselective synthesis of 1,6-diazecanes by a tandem aza-Prins type dimerization and cyclization process.
Authors of publication	Kim, Gyeong Un; Cho, Hyunmi; Lee, Jae Kyun; Lee, Jae Yeol; Tae, Jinsung; Min, Sun-Joon; Kang, Taek; Cho, Yong Seo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	59
Journal issue	1
Pages of publication	82 - 85
a	10.3324 ± 0.0008 Å
b	10.1087 ± 0.0006 Å
c	13.8942 ± 0.001 Å
α	90°
β	109.438 ± 0.003°
γ	90°
Cell volume	1368.49 ± 0.17 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
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	0.0698
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281318 (current)	2023-03-04	cif/ Updating files of 7131076, 7131077, 7131078 Original log message: Adding full bibliography for 7131076--7131078.cif.	7131076.cif
279784	2022-12-08	cif/ Adding structures of 7131076, 7131077, 7131078 via cif-deposit CGI script.	7131076.cif