Crystallography Open Database

Information card for entry 4035290

Preview

Coordinates	4035290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 F N O2
Calculated formula	C18 H11 F N O2
SMILES	Fc1c2c(ccc1)[C@@H]1C(=CC=CN1c1ccccc1O2)C=O
Title of publication	One-Pot Synthesis of Chiral Tetracyclic Dibenzo[ b, f][1,4]oxazepine-Fused 1,2-Dihydropyridines (DHPs) under Metal-Free Conditions.
Authors of publication	Choudhary, Sachin; Pawar, Amol Prakash; Yadav, Jyothi; Sharma, Devinder Kumar; Kant, Rajni; Kumar, Indresh
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9231 - 9239
a	4.957 ± 0.0008 Å
b	14.3567 ± 0.0019 Å
c	19.457 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1384.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.226
Residual factor for significantly intense reflections	0.1279
Weighted residual factors for significantly intense reflections	0.2552
Weighted residual factors for all reflections included in the refinement	0.323
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
226754 (current)	2019-11-11	cif/ Adding structures of 4035290 via cif-deposit CGI script.	4035290.cif