Crystallography Open Database

Information card for entry 1540593

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Structure parameters

Formula	C33 H24 F3 N O4 S
Calculated formula	C33 H24 F3 N O4 S
SMILES	S(=O)(=O)(N1Cc2c(c3ccccc3cc2c2ccccc2)C(c2c(OC(F)(F)F)cccc2)C1=O)c1ccc(cc1)C
Title of publication	p-TsOH Promoted Au(I)-Catalyzed Consecutive Endo Cyclization of Yne-Tethered Ynamide: Access to Benzofused Dihydroisoquinolones.
Authors of publication	Nayak, Sanatan; Ghosh, Nayan; Prabagar, B.; Sahoo, Akhila K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5662 - 5665
a	14.2696 ± 0.0019 Å
b	14.853 ± 0.002 Å
c	14.948 ± 0.003 Å
α	67.375 ± 0.018°
β	72.768 ± 0.015°
γ	89.623 ± 0.012°
Cell volume	2772.3 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.29
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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.	1540593.cif
170742	2015-12-06	cif/ Adding structures of 1540593 via cif-deposit CGI script.	1540593.cif