Crystallography Open Database

Information card for entry 7156972

Preview

Coordinates	7156972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 N2 O2
Calculated formula	C17 H12 N2 O2
Title of publication	Stereoselective construction of deoxy-cruciferane alkaloids by NHC-catalyzed intramolecular annulation of homoenolate with quinazolinone.
Authors of publication	Ahire, Milind M.; Pol, Mahesh D.; Kavale, Dattatry S.; Gonnade, Rajesh G.; Mhaske, Santosh B.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	30
Pages of publication	7135 - 7139
a	8.2455 ± 0.0012 Å
b	11.3533 ± 0.0016 Å
c	13.652 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1278 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225224 (current)	2019-11-08	cif/ Updating files of 7156972 Original log message: Adding full bibliography for 7156972.cif.	7156972.cif
217019	2019-07-14	cif/ Adding structures of 7156972 via cif-deposit CGI script.	7156972.cif