Crystallography Open Database

Information card for entry 4028000

Preview

Coordinates	4028000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23.5 O5
Calculated formula	C26 H23.5 O5
SMILES	O(C)C(=O)[C@H]1[C@]([C@@H]2[C@@H](c3ccccc3)c3c(cccc3)C2=O)([C@H]2C=C[C@@H]1C2)C(=O)OC.O(C)C(=O)[C@@H]1[C@]([C@H]2[C@H](c3ccccc3)c3ccccc3C2=O)(C(=O)OC)[C@@H]2C=C[C@H]1C2
Title of publication	Photoinduced Intramolecular Cyclopentanation vs Photoprotolytic Oxametathesis in Polycyclic Alkenes Outfitted with Conformationally Constrained Aroylmethyl Chromophores
Authors of publication	Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2012 - 2025
a	9.9431 ± 0.0001 Å
b	14.1487 ± 0.0002 Å
c	30.3355 ± 0.0004 Å
α	90°
β	96.712 ± 0.001°
γ	90°
Cell volume	4238.41 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.2043
Weighted residual factors for all reflections included in the refinement	0.2175
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028000.cif
171413	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with values 'none', 'NONE' from multiple entries.	4028000.cif
94051	2014-01-21	cif/ Adding structures of 4028000 via cif-deposit CGI script.	4028000.cif