Crystallography Open Database

Information card for entry 7126644

Preview

Coordinates	7126644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 O6
Calculated formula	C26 H32 O6
SMILES	O1CCCCCCOc2cc(C(=O)[C@@H]([C@H](C(=O)c3cc1c(OC)cc3)C)C)ccc2OC.O1CCCCCCOc2cc(C(=O)[C@H]([C@@H](C(=O)c3cc1c(OC)cc3)C)C)ccc2OC
Title of publication	A macrocycle directed total synthesis of di-O-methylendiandrin A.
Authors of publication	Barnes, Timothy H.; Johnson, Kara F.; Gorden, John D.; Merner, Bradley L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	62
Pages of publication	8747 - 8749
a	7.3978 ± 0.0002 Å
b	17.6152 ± 0.0004 Å
c	18.2995 ± 0.0005 Å
α	98.202 ± 0.001°
β	99.446 ± 0.001°
γ	90.544 ± 0.001°
Cell volume	2326.96 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0379
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256003 (current)	2020-09-06	cif/ Updating files of 7126644 Original log message: Adding full bibliography for 7126644.cif.	7126644.cif
252657	2020-06-05	cif/ Adding structures of 7126644 via cif-deposit CGI script.	7126644.cif