Crystallography Open Database

Information card for entry 7061311

Preview

Coordinates	7061311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 O5
Calculated formula	C25 H26 O5
SMILES	O(c1cc(OC)cc(OC)c1[C@@H]1c2c(O[C@H](c3ccccc3)C1)ccc(OC)c2)C.O(c1cc(OC)cc(OC)c1[C@H]1c2c(O[C@@H](c3ccccc3)C1)ccc(OC)c2)C
Title of publication	Total synthesis of myristinins A–F and 3′-hydroxy-5,7-dimethoxy-4-O-2′-cycloflavan by iterative generation of o-quinone methides
Authors of publication	Gharpure, Santosh J.; Jegadeesan, S.; Vishwakarma, Dharmendra S.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	12
Pages of publication	5460 - 5463
a	9.1365 ± 0.0007 Å
b	10.0584 ± 0.0007 Å
c	13.1688 ± 0.0009 Å
α	101.064 ± 0.006°
β	106.529 ± 0.006°
γ	104.988 ± 0.006°
Cell volume	1073.67 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1183
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1782
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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	7061311.cif
275000	2022-05-05	cif/ Updating files of 7061308, 7061309, 7061310, 7061311, 7061312, 7061313, 7061314 Original log message: Adding full bibliography for 7061308--7061314.cif.	7061311.cif
273123	2022-02-23	cif/ Adding structures of 7061308, 7061309, 7061310, 7061311, 7061312, 7061313, 7061314 via cif-deposit CGI script.	7061311.cif