Crystallography Open Database

Information card for entry 4037206

Preview

Coordinates	4037206.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	17,18-diacetyl-3,4,7,8,11,12-hexahydro-2,20:13,16-dietheno- 6,9-benzodioxacyclooctadecine-5,10-dione
Formula	C30 H30 O7
Calculated formula	C28 H26 O6
Title of publication	Photochemical Synthesis of Both Strained and Macrocyclic (1,7)Naphthalenophanes.
Authors of publication	Wessig, Pablo; Czarnecki, Maciej; Badetko, Dominik; Schilde, Uwe; Kelling, Alexandra
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	9147 - 9157
a	14.0313 ± 0.0008 Å
b	8.1798 ± 0.0003 Å
c	24.203 ± 0.0013 Å
α	90°
β	104.913 ± 0.004°
γ	90°
Cell volume	2684.3 ± 0.2 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235800 (current)	2019-11-24	cif/ Adding structures of 4037206 via cif-deposit CGI script.	4037206.cif