Crystallography Open Database

Information card for entry 7120999

7120998 << 7120999 >> 7121000

Preview

Coordinates	7120999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H55 N O3
Calculated formula	C41 H55 N O3
SMILES	O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)[C@H]1NC(=O)c1ccccc1)C)C(=O)c1ccccc1
Title of publication	Radical-mediated intramolecular β-C(sp<sup>3</sup>)-H amidation of alkylimidates: facile synthesis of 1,2-amino alcohols.
Authors of publication	Mou, Xue-Qing; Chen, Xiang-Yu; Chen, Gong; He, Gang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	5
Pages of publication	515 - 518
a	14.4864 ± 0.0008 Å
b	11.3225 ± 0.0006 Å
c	22.708 ± 0.0011 Å
α	90°
β	106.085 ± 0.006°
γ	90°
Cell volume	3578.8 ± 0.3 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
228151 (current)	2019-11-17	cif/ Updating files of 7120999, 7121000 Original log message: Adding full bibliography for 7120999--7121000.cif.	7120999.cif
204271	2017-12-15	cif/ Adding structures of 7120999, 7121000 via cif-deposit CGI script.	7120999.cif