Crystallography Open Database

Information card for entry 1507439

Preview

Coordinates	1507439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N O2
Calculated formula	C20 H23 N O2
SMILES	N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=C(C)C)[C@H]2[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1=C(C)C.N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C(=C(C)C)[C@@H]2[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1=C(C)C
Title of publication	Unprecedented Microwave Effects on the Cycloaddition of Fulvenes. A New Approach to the Construction of Polycyclic Ring Systems
Authors of publication	Hong, Bor-Cherng; Shr, Yeong-Jou; Liao, Ju-Hsiou
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	4
Pages of publication	663
a	7.905 ± 0.002 Å
b	8.227 ± 0.002 Å
c	13.861 ± 0.003 Å
α	99.55 ± 0.02°
β	105.59 ± 0.02°
γ	95.6 ± 0.02°
Cell volume	846.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1739
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for all reflections	0.3827
Weighted residual factors for significantly intense reflections	0.0924
Goodness-of-fit parameter for all reflections	1.509
Goodness-of-fit parameter for significantly intense reflections	2.015
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507439.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1507439.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507439.cif
53966	2012-04-20	cif/ Adding structures of 1507439 via cif-deposit CGI script.	1507439.cif