Crystallography Open Database

Information card for entry 4037610

Preview

Coordinates	4037610.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frosj01
Formula	C23 H25 N O2
Calculated formula	C23 H25 N O2
SMILES	O[C@@]1(C(=O)C(=C[C@]1(CN1CCCC1)C)c1ccccc1)c1ccccc1.O[C@]1(C(=O)C(=C[C@@]1(CN1CCCC1)C)c1ccccc1)c1ccccc1
Title of publication	No acid required: 4π and 6π electrocyclization reactions of dienyl diketones for the synthesis of cyclopentenones and 2H-Pyrans.
Authors of publication	Jacob, Steven D.; Brooks, Joshua L.; Frontier, Alison J.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	10296 - 10302
a	20.428 ± 0.003 Å
b	40.293 ± 0.005 Å
c	9.1395 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7522.8 ± 1.7 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	0.838
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
243449 (current)	2019-11-26	cif/ Adding structures of 4037610 via cif-deposit CGI script.	4037610.cif