Crystallography Open Database

Information card for entry 4035128

Preview

Coordinates	4035128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 O
Calculated formula	C43 H42 O
SMILES	Oc1c(cc([C@@H]2c3c(C4=C(c5c([C@]4(c4ccccc4)C2)cccc5)c2ccccc2)cccc3)cc1C(C)(C)C)C(C)(C)C.Oc1c(cc([C@H]2c3c(C4=C(c5c([C@@]4(c4ccccc4)C2)cccc5)c2ccccc2)cccc3)cc1C(C)(C)C)C(C)(C)C
Title of publication	1,6-Hydroolefination and Cascade Cyclization of p-Quinone Methides with Styrenes: Total Synthesis of (±)-Isopaucifloral F.
Authors of publication	Jadhav, Abhijeet S.; Pankhade, Yogesh A.; Hazra, Raju; Anand, Ramasamy Vijaya
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10107 - 10119
a	14.3105 ± 0.0006 Å
b	18.8797 ± 0.0008 Å
c	24.8734 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6720.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
226613 (current)	2019-11-11	cif/ Adding structures of 4035128 via cif-deposit CGI script.	4035128.cif