Crystallography Open Database

Information card for entry 7129306

Preview

Coordinates	7129306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O5
Calculated formula	C20 H24 O5
SMILES	O(c1cc(OC)cc(OC)c1[C@H]1c2ccccc2O[C@H](OCC)C1)C
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	7.4157 ± 0.0003 Å
b	9.0593 ± 0.0005 Å
c	26.5028 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1780.49 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7129306.cif
270863	2021-11-25	cif/ Adding structures of 7129303, 7129304, 7129305, 7129306 via cif-deposit CGI script.	7129306.cif