Crystallography Open Database

Information card for entry 7129304

Preview

Coordinates	7129304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 O6
Calculated formula	C32 H36 O6
SMILES	O1c2cc(O)c(C(=O)CCCCCCCCC)c(O)c2[C@H]2C[C@@H]1Oc1cc(OCc3ccccc3)ccc21.O1c2cc(O)c(C(=O)CCCCCCCCC)c(O)c2[C@@H]2C[C@H]1Oc1cc(OCc3ccccc3)ccc21
Title of publication	Acid-catalysed iterative generation of o-quinone methides for the synthesis of dioxabicyclo[3.3.1]nonanes: total synthesis of myristicyclins A–B
Authors of publication	Gharpure, Santosh J.; Jegadeesan, S.; Vishwakarma, Dharmendra S.
Journal of publication	Chemical Communications
Year of publication	2021
a	14.4688 ± 0.0007 Å
b	8.0297 ± 0.0005 Å
c	46.845 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5442.5 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2347
Weighted residual factors for all reflections included in the refinement	0.3225
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270863 (current)	2021-11-25	cif/ Adding structures of 7129303, 7129304, 7129305, 7129306 via cif-deposit CGI script.	7129304.cif