Crystallography Open Database

Information card for entry 4036503

Preview

Coordinates	4036503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O2
Calculated formula	C16 H20 O2
SMILES	O[C@]1(c2cc(O)ccc2)C[C@@H]2C[C@@H]3[C@H]1C[C@@H](C3)C2.O[C@@]1(c2cc(O)ccc2)C[C@H]2C[C@H]3[C@@H]1C[C@H](C3)C2
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	12.5612 ± 0.0007 Å
b	7.0515 ± 0.0003 Å
c	15.0777 ± 0.0008 Å
α	90°
β	109.371 ± 0.006°
γ	90°
Cell volume	1259.91 ± 0.12 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2274
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.2643
Goodness-of-fit parameter for all reflections included in the refinement	0.738
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4036503.cif
234783	2019-11-23	cif/ Adding structures of 4036503 via cif-deposit CGI script.	4036503.cif