Crystallography Open Database

Information card for entry 1547615

Preview

Structure parameters

Formula	C33 H20 Cl7 N O
Calculated formula	C33 H20 Cl7 N O
SMILES	Clc1cc2c(c3ccc(cc3)Cl)c(n3c(c(c4ccc(Cl)cc4)cc(c3=O)C)c2cc1)c1ccc(Cl)cc1.ClC(Cl)Cl
Title of publication	Transformable Sulfoximine Assisted One-Pot Double Annulation of Vinylic C-H Bonds with Unactivated Alkynes.
Authors of publication	Shankar, Majji; Guntreddi, Tirumaleswararao; Ramesh, E.; Sahoo, Akhila K.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5665 - 5668
a	12.1851 ± 0.0016 Å
b	15.4614 ± 0.0018 Å
c	17.05 ± 0.002 Å
α	90°
β	102.559 ± 0.004°
γ	90°
Cell volume	3135.3 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.082
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.213
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1547615.cif
202832	2017-11-07	cif/ Updating files of 1547615, 1547616 Original log message: Adding full bibliography for 1547615--1547616.cif.	1547615.cif
201838	2017-10-07	cif/ Adding structures of 1547615 via cif-deposit CGI script.	1547615.cif