Crystallography Open Database

Information card for entry 1555042

Preview

Coordinates	1555042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 N O5
Calculated formula	C33 H38 N O5
SMILES	COc1ccc(cc1)COC[C@H](C)[C@H]1C=C[C@H]2CC(=CC[C@@H]2[C@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C
Title of publication	A chiral auxiliary-based synthesis of the C5‒C17 trans-decalin framework of anthracimycin
Authors of publication	Freeman, Jared L.; Brimble, Margaret A.; Furkert, Daniel P.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2954
a	9.1302 ± 0.0003 Å
b	9.1578 ± 0.0005 Å
c	10.226 ± 0.0004 Å
α	108.986 ± 0.004°
β	98.417 ± 0.003°
γ	114.037 ± 0.004°
Cell volume	698.83 ± 0.07 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
238290 (current)	2019-11-24	cif/ Adding structures of 1555042 via cif-deposit CGI script.	1555042.cif