Crystallography Open Database

Information card for entry 7216161

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Structure parameters

Formula	C17 H18 O
Calculated formula	C17 H18 O
SMILES	OC1(c2ccccc2)c2ccccc2C(C)(C)C1
Title of publication	Structural transformations in crystals induced by radiation and pressure. Part 1. How pressure influences the intramolecular photochemical reactions in crystals
Authors of publication	Bąkowicz, Julia; Turowska-Tyrk, Ilona
Journal of publication	CrystEngComm
Year of publication	2014
a	13.661 ± 0.0013 Å
b	12.0155 ± 0.0014 Å
c	15.4219 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2531.4 ± 0.4 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Cell measurement pressure	1270000 kPa
Ambient diffracton pressure	1270000 kPa
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	0.1294
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216161.cif
180492	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216161.cif
114433	2014-05-24	cif/ Adding structures of 7216149, 7216150, 7216151, 7216152, 7216153, 7216154, 7216155, 7216156, 7216157, 7216158, 7216159, 7216160, 7216161, 7216162, 7216163, 7216164 via cif-deposit CGI script.	7216161.cif