Crystallography Open Database

Information card for entry 1555453

Preview

Coordinates	1555453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 O5
Calculated formula	C38 H54 O5
SMILES	O([C@H](CCCCC)C=C)C(=O)[C@@H]1[C@@H]2C(=O)O[C@H]([C@@]3([C@@H]4[C@](C(=C)CCC4)(CC[C@H]3C)C)C)C[C@@]2([C@H]1c1ccc(OC)cc1)C
Title of publication	Scopariusicides, Novel Unsymmetrical Cyclobutanes: Structural Elucidation and Concise Synthesis by a Combination of Intermolecular [2 + 2] Cycloaddition and C-H Functionalization.
Authors of publication	Zhou, Min; Li, Xing-Ren; Tang, Jian-Wei; Liu, Yang; Li, Xiao-Nian; Wu, Bin; Qin, Hong-Bo; Du, Xue; Li, Li-Mei; Wang, Wei-Guang; Pu, Jian-Xin; Sun, Han-Dong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6062 - 6065
a	10.0955 ± 0.0006 Å
b	13.4185 ± 0.0008 Å
c	24.927 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3376.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
238702 (current)	2019-11-24	cif/ Adding structures of 1555453 via cif-deposit CGI script.	1555453.cif