Crystallography Open Database

Information card for entry 1549217

Preview

Structure parameters

Formula	C32 H27 Cl N2 O2 S
Calculated formula	C32 H27 Cl N2 O2 S
SMILES	Clc1ccc2NC[C@H]3[C@@]4(c5c(C(=C4CN(S(=O)(=O)c4ccc(cc4)C)C3)c3ccccc3)cccc5)c2c1.Clc1ccc2NC[C@@H]3[C@]4(c5c(C(=C4CN(S(=O)(=O)c4ccc(cc4)C)C3)c3ccccc3)cccc5)c2c1
Title of publication	A convergent formal [4 + 2] cycloaddition of 1,6-diynes and benzyl azides: construction of spiro-polyheterocycles.
Authors of publication	Bao, Ming; Lu, Wei; Su, Han; Qiu, Lihua; Xu, Xinfang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	17
Pages of publication	3258 - 3265
a	17.6414 ± 0.0012 Å
b	17.596 ± 0.0012 Å
c	17.5732 ± 0.0011 Å
α	90°
β	103.004 ± 0.002°
γ	90°
Cell volume	5315.1 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	119.97 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549217.cif
230708	2019-11-17	cif/ Updating files of 1549217 Original log message: Adding full bibliography for 1549217.cif.	1549217.cif
207244	2018-04-05	cif/ Adding structures of 1549217 via cif-deposit CGI script.	1549217.cif