Crystallography Open Database

Information card for entry 1502004

1502003 << 1502004 >> 1502005

Preview

Coordinates	1502004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N
Calculated formula	C24 H21 N
SMILES	n1(c2c(cccc2)cc1)C(=C\c1ccc(cc1)C)/c1ccc(cc1)C
Title of publication	Base-mediated regio- and stereoselective intermolecular addition of alkynes to N-heterocycles.
Authors of publication	Verma, Akhilesh Kumar; Joshi, Megha; Singh, Ved Prakash
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	1630 - 1633
a	7.001 ± 0.005 Å
b	15.566 ± 0.007 Å
c	17.278 ± 0.006 Å
α	90°
β	97.18 ± 0.05°
γ	90°
Cell volume	1868.1 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2743
Residual factor for significantly intense reflections	0.1249
Weighted residual factors for significantly intense reflections	0.3094
Weighted residual factors for all reflections included in the refinement	0.38
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1502004.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502004.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502004.cif
35334	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502004 via cif-deposit CGI script.	1502004.cif