Crystallography Open Database

Information card for entry 1547489

Preview

Coordinates	1547489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O4
Calculated formula	C15 H14 O4
SMILES	O=C1CC2(C(=C1)OC)CCc1cccc(O)c1C2=O
Title of publication	Total Synthesis of the Proposed Structure of (±)-Nidemone.
Authors of publication	Hsu, Day-Shin; Yeh, Jen-Yu; Cheng, Chiao-Yun
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5549 - 5552
a	12.1023 ± 0.0003 Å
b	8.2733 ± 0.0002 Å
c	13.0573 ± 0.0004 Å
α	90°
β	105.335 ± 0.002°
γ	90°
Cell volume	1260.83 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0826
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
202823 (current)	2017-11-07	cif/ Updating files of 1547489 Original log message: Adding full bibliography for 1547489.cif.	1547489.cif
201531	2017-09-30	cif/ Adding structures of 1547489 via cif-deposit CGI script.	1547489.cif