Crystallography Open Database

Information card for entry 4033864

Preview

Coordinates	4033864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H31 N O2
Calculated formula	C35 H31 N O2
SMILES	O=C(OCC)/C=C/C[C@H]1[C@@H](c2c([nH]c3ccccc23)C1(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synergistic Catalysis for Asymmetric [3 + 2] Cycloadditions of 2-Indolylmethanols with <i>α,β</i>-Unsaturated Aldehydes.
Authors of publication	Mao, Jia; Zhang, Hao; Ding, Xiang-Feng; Luo, Xiaoyan; Deng, Wei-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	11186 - 11194
a	11.5493 ± 0.0003 Å
b	14.4808 ± 0.0004 Å
c	15.7452 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2633.28 ± 0.12 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222441 (current)	2019-11-04	cif/ Adding structures of 4033864 via cif-deposit CGI script.	4033864.cif