Crystallography Open Database

Information card for entry 1564663

Preview

Coordinates	1564663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H36 Cl N O2
Calculated formula	C41.5 H36 Cl N O2
SMILES	ClCCl.O(C(=O)N(CC)CC)C(=C1C(c2ccccc2)=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Stereodivergent synthesis of β-iodoenol carbamates with CO2via photocatalysis
Authors of publication	Wang, Lu; Shi, Fuxing; Qi, Chaorong; Xu, Wenjie; Xiong, Wenfang; Kang, Bangxiong; Jiang, Huanfeng
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	35
Pages of publication	11821 - 11830
a	24.5244 ± 0.0015 Å
b	25.6507 ± 0.0014 Å
c	10.3465 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6508.7 ± 0.7 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.2232
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
269158 (current)	2021-09-16	cif/ Adding structures of 1564661, 1564662, 1564663 via cif-deposit CGI script.	1564663.cif