Crystallography Open Database

Information card for entry 1504986

Preview

Coordinates	1504986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N O4
Calculated formula	C24 H21 N O4
SMILES	[C@@H]12C=CC=C[C@@H]([C@H](C\1=C\c1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O)C2.[C@H]12C=CC=C[C@H]([C@@H](C\1=C\c1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O)C2
Title of publication	Chromium(0)-promoted [6pi + 2pi] cycloadditions of allenes with cycloheptatriene.
Authors of publication	Rigby, James H.; Laurent, Stéphane B; Kamal, Zeeshan; Heeg, Mary Jane
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5609 - 5612
a	21.6415 ± 0.0015 Å
b	7.7284 ± 0.0005 Å
c	11.7898 ± 0.0008 Å
α	90°
β	102.402 ± 0.004°
γ	90°
Cell volume	1925.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0996
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	1504986.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504986.cif
42524	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504986, 1504987 via cif-deposit CGI script.	1504986.cif