Crystallography Open Database

Information card for entry 1555353

Preview

Coordinates	1555353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Br N O
Calculated formula	C21 H24 Br N O
SMILES	BrC[C@@H]1CN=C(O[C@H]1c1ccccc1)c1ccc(cc1)C(C)(C)C.BrC[C@H]1CN=C(O[C@@H]1c1ccccc1)c1ccc(cc1)C(C)(C)C
Title of publication	Lewis Basic Sulfide Catalyzed Electrophilic Bromocyclization of Cyclopropylmethyl Amide.
Authors of publication	Wong, Ying-Chieh; Ke, Zhihai; Yeung, Ying-Yeung
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	4944 - 4947
a	8.3568 ± 0.0005 Å
b	9.126 ± 0.0006 Å
c	13.2967 ± 0.0008 Å
α	72.212 ± 0.002°
β	72.822 ± 0.002°
γ	85.148 ± 0.002°
Cell volume	922.49 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0423
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
238535 (current)	2019-11-24	cif/ Adding structures of 1555353 via cif-deposit CGI script.	1555353.cif