Crystallography Open Database

Information card for entry 4036504

Preview

Coordinates	4036504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 O2
Calculated formula	C17 H22 O2
SMILES	O([C@]1(c2cc(O)ccc2)C[C@@H]2C[C@@H]3[C@H]1C[C@H](C2)C3)C.O([C@@]1(c2cc(O)ccc2)C[C@H]2C[C@H]3[C@@H]1C[C@@H](C2)C3)C
Title of publication	Reactivity of Cations and Zwitterions Formed in Photochemical and Acid-Catalyzed Reactions from m-Hydroxycycloalkyl-Substituted Phenol Derivatives.
Authors of publication	Cindro, Nikola; Antol, Ivana; Mlinarić-Majerski, Kata; Halasz, Ivan; Wan, Peter; Basarić, Nikola
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12420 - 12430
a	6.5381 ± 0.0001 Å
b	16.2344 ± 0.0002 Å
c	13.3793 ± 0.0002 Å
α	90°
β	100.433 ± 0.001°
γ	90°
Cell volume	1396.63 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.048
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234785 (current)	2019-11-23	cif/ Adding structures of 4036504 via cif-deposit CGI script.	4036504.cif