Crystallography Open Database

Information card for entry 4033192

Preview

Coordinates	4033192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O5
Calculated formula	C18 H22 N2 O5
SMILES	O=C1c2[nH]nc(c2CCC1)C(=O)O[C@H]1C=C2COC(O[C@@]2(C)C1)(C)C
Title of publication	Model Studies To Access the [6,7,5,5]-Core of Ineleganolide Using Tandem Translactonization-Cope or Cyclopropanation-Cope Rearrangements as Key Steps.
Authors of publication	Roizen, Jennifer L.; Jones, Amanda C.; Smith, Russell C.; Virgil, Scott C.; Stoltz, Brian M.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13051 - 13067
a	6.97 ± 0.002 Å
b	7.005 ± 0.002 Å
c	34.186 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	1669.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1046
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.298
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
204795 (current)	2018-01-06	cif/ Updating files of 4033192 Original log message: Adding full bibliography for 4033192.cif.	4033192.cif
203451	2017-11-23	cif/ Adding structures of 4033192 via cif-deposit CGI script.	4033192.cif