Crystallography Open Database

Information card for entry 7121204

Preview

Coordinates	7121204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 Br N2 O2
Calculated formula	C29 H23 Br N2 O2
SMILES	Brc1ccc(c2nn(c3OC(=C4C(=O)CCC[C@H]4c23)Cc2ccccc2)c2ccccc2)cc1
Title of publication	C6' steric bulk of cinchona alkaloid enables an enantioselective Michael addition/annulation sequence toward pyranopyrazoles.
Authors of publication	Bao, Xiaoze; Wei, Shiqiang; Qu, Jingping; Wang, Baomin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	16
Pages of publication	2028 - 2031
a	15.6759 ± 0.0003 Å
b	10.396 ± 0.0002 Å
c	14.9375 ± 0.0002 Å
α	90°
β	102.563 ± 0.001°
γ	90°
Cell volume	2376.03 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
228286 (current)	2019-11-17	cif/ Updating files of 7121204 Original log message: Adding full bibliography for 7121204.cif.	7121204.cif
205856	2018-01-30	cif/ Adding structures of 7121204 via cif-deposit CGI script.	7121204.cif