Crystallography Open Database

Information card for entry 7118331

Preview

Coordinates	7118331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O7
Calculated formula	C21 H23 N O7
SMILES	O1[C@@H]([C@]2([C@@H](C=C1c1ccccc1)C(=O)N(C2=O)C(C)(C)C)C(=O)OC)C(=O)OC.O1[C@H]([C@@]2([C@H](C=C1c1ccccc1)C(=O)N(C2=O)C(C)(C)C)C(=O)OC)C(=O)OC
Title of publication	Unexpected isocyanide-based three-component bicyclization for the stereoselective synthesis of densely functionalized pyrano[3,4-c]pyrroles.
Authors of publication	Gao, Qian; Hao, Wen-Juan; Liu, Feng; Tu, Shu-Jiang; Wang, Shu-Liang; Li, Guigen; Jiang, Bo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	5
Pages of publication	900 - 903
a	8.6216 ± 0.0013 Å
b	9.7362 ± 0.0015 Å
c	13.104 ± 0.002 Å
α	91.924 ± 0.002°
β	104.975 ± 0.002°
γ	108.523 ± 0.002°
Cell volume	999.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0602
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
173526 (current)	2016-01-06	cif/ Adding structures of 7118331 via cif-deposit CGI script.	7118331.cif