Crystallography Open Database

Information card for entry 1545140

Preview

Coordinates	1545140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21 Br F N4 O4.5
Calculated formula	C28 H20 Br F N4 O4.5
SMILES	Brc1cc(N2C(=O)[C@H]3[C@]4(C(=O)N(Cc5ccccc5)c5c4cc(F)cc5)N4[C@H]([C@H]3C2=O)CC(=O)N4)ccc1.Brc1cc(N2C(=O)[C@@H]3[C@]4(N5NC(=O)C[C@@H]5[C@@H]3C2=O)C(=O)N(Cc2ccccc2)c2c4cc(F)cc2)ccc1.O
Title of publication	Isatin N,N'-Cyclic Azomethine Imine 1,3-Dipole and Abnormal [3 + 2]-Cycloaddition with Maleimide in the Presence of 1,4-Diazabicyclo[2.2.2]octane.
Authors of publication	Wang, Xiao; Yang, Peng; Zhang, Yong; Tang, Chao-Zhe; Tian, Fang; Peng, Lin; Wang, Li-Xin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	646 - 649
a	12.8025 ± 0.0011 Å
b	25.114 ± 0.002 Å
c	15.641 ± 0.0014 Å
α	90°
β	105.965 ± 0.001°
γ	90°
Cell volume	4835 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545140.cif
191392	2017-02-04	cif/ Updating files of 1545140, 1545141 Original log message: Adding full bibliography for 1545140--1545141.cif.	1545140.cif
190856	2017-01-24	cif/ Adding structures of 1545140 via cif-deposit CGI script.	1545140.cif