Crystallography Open Database

Information card for entry 4033294

Preview

Coordinates	4033294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5
Calculated formula	C19 H19 N O5
SMILES	O1C(=O)c2c(c(OC)c3[nH]c4c(c3c2)cccc4)[C@@H]1[C@H](O)C(O)(C)C.O=C1O[C@@H](c2c1cc1c([nH]c3c1cccc3)c2OC)[C@@H](O)C(O)(C)C
Title of publication	Solid State Auto Inversion of C-Centrochirality: Enantioselective Total Synthesis of Furocarbazolones (-)-epi-Claulansine D and (-)-Claulansine D and, Pyranocarbazolone (+)-epi-Claulansine C.
Authors of publication	Markad, Shivaji B.; Argade, Narshinha P.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	8.026 ± 0.002 Å
b	15.032 ± 0.004 Å
c	15.483 ± 0.004 Å
α	118.732 ± 0.006°
β	95.617 ± 0.007°
γ	91.557 ± 0.006°
Cell volume	1624.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.129
Residual factor for significantly intense reflections	0.1151
Weighted residual factors for significantly intense reflections	0.3309
Weighted residual factors for all reflections included in the refinement	0.3411
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4033294.cif
204497	2017-12-23	cif/ Adding structures of 4033294 via cif-deposit CGI script.	4033294.cif