Crystallography Open Database

Information card for entry 7157796

Preview

Coordinates	7157796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O3
Calculated formula	C18 H18 N2 O3
SMILES	O(C1=NC(=Cc2n(C1)ccc2)C(=O)c1ccc(OC)cc1)CC
Title of publication	Expansion of diazepine heterocyclic chemical space <i>via</i> sequential Knoevenagel condensation-intramolecular aza-Wittig reaction: 2-acyl-4-aryl-5<i>H</i>-pyrrolo[1,2-<i>d</i>][1,4]diazepines.
Authors of publication	Dagar, Anuradha; Kim, Ikyon
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	48
Pages of publication	9836 - 9851
a	10.3803 ± 0.0006 Å
b	7.9121 ± 0.0004 Å
c	19.5926 ± 0.0011 Å
α	90°
β	104.061 ± 0.005°
γ	90°
Cell volume	1560.93 ± 0.15 Å³
Cell temperature	293.6 ± 0.13 K
Ambient diffraction temperature	293.6 ± 0.13 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
260824 (current)	2021-01-07	cif/ Updating files of 7157795, 7157796 Original log message: Adding full bibliography for 7157795--7157796.cif.	7157796.cif
259463	2020-12-02	cif/ Adding structures of 7157795, 7157796 via cif-deposit CGI script.	7157796.cif