Crystallography Open Database

Information card for entry 1572906

Preview

Coordinates	1572906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N O5
Calculated formula	C21 H29 N O5
SMILES	O(c1c(OC)ccc2C[C@@H]3[C@@H]4CC[C@@H](O)C[C@]4(CCN3C(=O)OCC)c12)C.O(c1c(OC)ccc2C[C@H]3[C@H]4CC[C@H](O)C[C@@]4(CCN3C(=O)OCC)c12)C
Title of publication	Oxidative generation of isobenzofurans from phthalans: application to the formal synthesis of (±)-morphine.
Authors of publication	Kage, Mirai; Yamakoshi, Hiroyuki; Tabata, Manami; Ohashi, Eisaku; Noguchi, Kimihiro; Watanabe, Takeshi; Uchida, Manato; Takada, Minetatsu; Ikeuchi, Kazutada; Nakamura, Seiichi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	45
Pages of publication	19070 - 19076
a	7.6082 ± 0.0004 Å
b	11.0116 ± 0.0011 Å
c	10.8744 ± 0.0013 Å
α	89.49 ± 0.009°
β	98.254 ± 0.007°
γ	89.986 ± 0.006°
Cell volume	901.57 ± 0.15 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.1083
Weighted residual factors for significantly intense reflections	0.2898
Weighted residual factors for all reflections included in the refinement	0.3177
Goodness-of-fit parameter for all reflections included in the refinement	1.322
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
296442 (current)	2024-12-06	cif/ Updating files of 1572906 Original log message: Adding full bibliography for 1572906.cif.	1572906.cif
295552	2024-10-20	cif/ Adding structures of 1572906 via cif-deposit CGI script.	1572906.cif