Crystallography Open Database

Information card for entry 1507569

Preview

Coordinates	1507569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N3 O
Calculated formula	C14 H15 N3 O
SMILES	O=C(NCc1ccccc1)[C@@H]1[C@@H](n2nccc2)C1.O=C(NCc1ccccc1)[C@H]1[C@H](n2nccc2)C1
Title of publication	Formal nucleophilic substitution of bromocyclopropanes with azoles.
Authors of publication	Ryabchuk, Pavel; Rubina, Marina; Xu, Jack; Rubin, Michael
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1752 - 1755
a	13.1836 ± 0.0003 Å
b	5.4727 ± 0.0001 Å
c	8.6078 ± 0.0002 Å
α	90°
β	92.362 ± 0.002°
γ	90°
Cell volume	620.52 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1507569.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507569.cif
57526	2012-05-18	cif/ Adding structures of 1507569 via cif-deposit CGI script.	1507569.cif