Crystallography Open Database

Information card for entry 1556993

Preview

Coordinates	1556993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O2 S
Calculated formula	C26 H24 N2 O2 S
SMILES	C1N(C=C(N2c3ccccc3[C@H]3[C@@H]([C@@H]12)C3)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.C1N(C=C(N2c3ccccc3[C@@H]3[C@H]([C@H]12)C3)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Direct cyclopropanation of activated N-heteroarenes <i>via</i> site- and stereoselective dearomative reactions.
Authors of publication	Lee, Jiyoun; Ko, Donguk; Park, Hyunju; Yoo, Eun Jeong
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	6
Pages of publication	1672 - 1676
a	10.6565 ± 0.0007 Å
b	11.1408 ± 0.0009 Å
c	12.3 ± 0.001 Å
α	69.374 ± 0.003°
β	76.912 ± 0.003°
γ	65.303 ± 0.003°
Cell volume	1236.26 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
250232 (current)	2020-04-05	cif/ Updating files of 1556993, 1556994 Original log message: Adding full bibliography for 1556993--1556994.cif.	1556993.cif
248885	2020-03-05	cif/ Updating files of 1556993, 1556994 Original log message: Adding full bibliography for 1556993--1556994.cif.	1556993.cif
246721	2020-01-11	cif/ Adding structures of 1556993, 1556994 via cif-deposit CGI script.	1556993.cif