Crystallography Open Database

Information card for entry 1507463

Preview

Coordinates	1507463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 N O2
Calculated formula	C11 H9 N O2
SMILES	O=C1NC(=O)[C@H]2[C@@H]1C1=CC=CC1=C2C.O=C1NC(=O)[C@@H]2[C@H]1C1=CC=CC1=C2C
Title of publication	Novel [6 + 2] Cycloaddition of Fulvenes with Alkenes: A Facile Synthesis of the Anislactone and Hirsutane Framework
Authors of publication	Hong, Bor-Cherng; Shr, Yeong-Jou; Wu, Jian-Lin; Gupta, Arun Kumar; Lin, Kuan-Jiuh
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	13
Pages of publication	2249
a	13.6525 ± 0.0016 Å
b	8.1225 ± 0.0009 Å
c	8.4007 ± 0.001 Å
α	90°
β	97.529 ± 0.002°
γ	90°
Cell volume	923.54 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0718
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.2174
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.658
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.	1507463.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507463.cif
53984	2012-04-20	cif/ Adding structures of 1507463 via cif-deposit CGI script.	1507463.cif