Crystallography Open Database

Information card for entry 4128292

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Coordinates	4128292.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SI-4
Formula	C41 H38 O9
Calculated formula	C41 H38 O9
SMILES	O=C(O[C@@H]1[C@H](OC2=CC(=O)C=C[C@@]2(O)[C@H]1c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1)C.O=C(O[C@H]1[C@@H](OC2=CC(=O)C=C[C@]2(O)[C@@H]1c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1)C
Title of publication	Total Synthesis of Caesalpinnone A and Caesalpinflavan B: Evolution of a Concise Strategy.
Authors of publication	Timmerman, Jacob C.; Sims, Noah J.; Wood, John L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	25
Pages of publication	10082 - 10090
a	13.151 ± 0.002 Å
b	13.717 ± 0.003 Å
c	13.813 ± 0.003 Å
α	69.601 ± 0.008°
β	62.568 ± 0.007°
γ	82.672 ± 0.01°
Cell volume	2071.3 ± 0.7 Å³
Cell temperature	221 ± 2 K
Ambient diffraction temperature	221.64 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1848
Residual factor for significantly intense reflections	0.1648
Weighted residual factors for significantly intense reflections	0.4607
Weighted residual factors for all reflections included in the refinement	0.4883
Goodness-of-fit parameter for all reflections included in the refinement	2.0909
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
221414 (current)	2019-11-03	cif/ Adding structures of 4128292 via cif-deposit CGI script.	4128292.cif