Crystallography Open Database

Information card for entry 7127577

Preview

Coordinates	7127577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 Cl0 N3 O3
Calculated formula	C25 H27 N3 O3
SMILES	O=C(OC(C)(C)C)N1C(c2[nH]c3c(c2CC1)cccc3)c1c2cc(OC)ccc2[nH]c1
Title of publication	Access to 1-indolyltetrahydro-β-carbolines via metal-free cross-dehydrogenative coupling: the total synthesis of eudistomin U, isoeudistomin U and 19-bromoisoeudistomin U.
Authors of publication	Ranjani, Ganapathy; Nagarajan, Rajagopal
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	6
Pages of publication	757 - 760
a	8.2512 ± 0.0012 Å
b	10.4301 ± 0.0014 Å
c	15.81 ± 0.002 Å
α	80.059 ± 0.006°
β	79.541 ± 0.006°
γ	87.359 ± 0.006°
Cell volume	1317.8 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 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	0.2127
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2604
Weighted residual factors for all reflections included in the refinement	0.322
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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
261548 (current)	2021-02-05	cif/ Updating files of 7127577 Original log message: Adding full bibliography for 7127577.cif.	7127577.cif
259852	2020-12-13	cif/ Adding structures of 7127577 via cif-deposit CGI script.	7127577.cif