Crystallography Open Database

Information card for entry 1531046

Preview

Coordinates	1531046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N O4
Calculated formula	C27 H23 N O4
SMILES	O=C1N(c2c([C@@]31C(=CC[C@H]3c1cccc3ccccc13)C(=O)OCC)cccc2)C(=O)C
Title of publication	Chiral phosphine-catalyzed tunable cycloaddition reactions of allenoates with benzofuranone-derived olefins for a highly regio-, diastereo- and enantioselective synthesis of spiro-benzofuranones
Authors of publication	Wang, De; Wang, Guo-Peng; Sun, Yao-Liang; Zhu, Shou-Fei; Wei, Yin; Zhou, Qi-Lin; Shi, Min
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7319
a	8.1626 ± 0.0001 Å
b	12.2302 ± 0.0002 Å
c	11.0742 ± 0.0001 Å
α	90°
β	101.402 ± 0.001°
γ	90°
Cell volume	1083.72 ± 0.02 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170977 (current)	2015-12-09	cif/ Updating files of 1531044, 1531045, 1531046 Original log message: Adding full bibliography for 1531044--1531046.cif.	1531046.cif
156340	2015-09-16	cif/ Adding structures of 1531044, 1531045, 1531046 via cif-deposit CGI script.	1531046.cif