Crystallography Open Database

Information card for entry 4033470

Preview

Coordinates	4033470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 N2 O10
Calculated formula	C39 H38 N2 O10
SMILES	O([C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@](O)([C@@H]([C@@H]1OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)CC=C)C=C)Cc1ccccc1
Title of publication	Vinyl Grignard-Mediated Stereoselective Carbocyclization of Lactone Acetals.
Authors of publication	Hedberg, Christinne; Estrup, Morten; Eikeland, Espen Z.; Jensen, Henrik H.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	2154 - 2165
a	7.465 ± 0.0005 Å
b	14.7263 ± 0.001 Å
c	31.5337 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3466.6 ± 0.4 Å³
Cell temperature	99.97 ± 0.13 K
Ambient diffraction temperature	99.97 ± 0.13 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	0.0675
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227545 (current)	2019-11-12	cif/ Updating files of 4033466, 4033467, 4033468, 4033469, 4033470, 4033471 Original log message: Adding full bibliography for 4033466--4033471.cif.	4033470.cif
205990	2018-02-01	cif/ Adding structures of 4033470 via cif-deposit CGI script.	4033470.cif