Crystallography Open Database

Information card for entry 1562115

Preview

Coordinates	1562115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21.53 N3 O7 P
Calculated formula	C18 H21.53 N3 O7 P
Title of publication	Enantioselective Michael addition to vinyl phosphonates <i>via</i> hydrogen bond-enhanced halogen bond catalysis.
Authors of publication	Kaasik, Mikk; Martõnova, Jevgenija; Erkman, Kristin; Metsala, Andrus; Järving, Ivar; Kanger, Tõnis
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	21
Pages of publication	7561 - 7568
a	10.0914 ± 0.0001 Å
b	9.9851 ± 0.0001 Å
c	10.5204 ± 0.0001 Å
α	90°
β	92.72 ± 0.001°
γ	90°
Cell volume	1058.88 ± 0.018 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268625 (current)	2021-09-06	cif/ Updating files of 1562115 Original log message: Adding full bibliography for 1562115.cif.	1562115.cif
264561	2021-04-27	cif/ Adding structures of 1562115 via cif-deposit CGI script.	1562115.cif