Crystallography Open Database

Information card for entry 4033856

Preview

Coordinates	4033856.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2a-hydroxy-10e-methyl-1a,2,2a,3,4,4a,4b,5,6,9,10,10c,10d,10e-tetradecahydrocyclobuta[3,4]cyclopenta[1,7]indeno[5,6-a]naphthalen-8(1H)-one hydrate
Formula	C21 H27 O2.5
Calculated formula	C21 H27 O2.5
Title of publication	Intramolecular [2 + 2] Photocycloaddition of Altrenogest: Confirmation of Product Structure, Theoretical Mechanistic Insight, and Bioactivity Assessment.
Authors of publication	Pflug, Nicholas C.; Patterson, Eric V.; Martinović-Weigelt, Dalma; Kolodziej, Edward P.; Gloer, James B.; McNeill, Kristopher; Cwiertny, David M.; Wammer, Kristine H.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	11366 - 11371
a	15.6307 ± 0.0001 Å
b	15.6307 ± 0.0001 Å
c	12.5351 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	2652.26 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
222433 (current)	2019-11-04	cif/ Adding structures of 4033856 via cif-deposit CGI script.	4033856.cif