Crystallography Open Database

Information card for entry 4029083

Preview

Coordinates	4029083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H21 Cl O7
Calculated formula	C21 H20 O7
Title of publication	Explorations of caffeic acid derivatives: total syntheses of rufescenolide, yunnaneic acids C and D, and studies toward yunnaneic acids A and B.
Authors of publication	Griffith, Daniel R.; Botta, Lorenzo; St Denis, Tyler G.; Snyder, Scott A.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	1
Pages of publication	88 - 105
a	16.6231 ± 0.0014 Å
b	22.3687 ± 0.0019 Å
c	12.0748 ± 0.001 Å
α	90°
β	117.234 ± 0.001°
γ	90°
Cell volume	3992.1 ± 0.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029083.html