Crystallography Open Database

Information card for entry 7159197

Preview

Coordinates	7159197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 F N2 O
Calculated formula	C45 H42 F N2 O
SMILES	n1(c2c(C(c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c3c([nH]c4c3ccc(F)c4)C2(c2ccccc2)c2ccccc2)c2c1cccc2)C
Title of publication	Construction of heterocycle-fused tetrahydrocarbazoles through a formal [3 + 3]-annulation of 2-indolylmethanols with <i>para</i>-quinone methides.
Authors of publication	Singh, Gurdeep; Sharma, Sonam; Pandey, Rajat; Rekha, ?; Vijaya Anand, Ramasamy
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	12
Pages of publication	2493 - 2498
a	10.797 ± 0.0005 Å
b	11.7144 ± 0.0005 Å
c	17.2757 ± 0.0007 Å
α	109.155 ± 0.004°
β	106.362 ± 0.004°
γ	90.359 ± 0.004°
Cell volume	1968.69 ± 0.16 Å³
Cell temperature	298.01 ± 0.01 K
Ambient diffraction temperature	298.01 ± 0.01 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1393
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.227
Weighted residual factors for all reflections included in the refinement	0.2817
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
283486 (current)	2023-05-05	cif/ Updating files of 7159197, 7159198, 7159199 Original log message: Adding full bibliography for 7159197--7159199.cif.	7159197.cif
281218	2023-03-01	cif/ Adding structures of 7159197, 7159198, 7159199 via cif-deposit CGI script.	7159197.cif