Crystallography Open Database

Information card for entry 7158348

Preview

Coordinates	7158348.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	benzyl (E)-2-((4-(benzyloxy)-4-oxobut-2-en-2-yl)oxy)-7-ethoxy-5H-chromeno[3,4-b]pyridine-3-carboxylate
Formula	C33 H29 N O7
Calculated formula	C33 H29 N O7
SMILES	O(Cc1ccccc1)C(=O)/C=C(Oc1c(nc2c(c1)c1c(OC2)c(OCC)ccc1)C(=O)OCc1ccccc1)\C
Title of publication	Synthesis of 5<i>H</i>-chromeno[3,4-<i>b</i>]pyridines <i>via</i> DABCO-catalyzed [3 + 3] annulation of 3-nitro-2<i>H</i>-chromenes and allenoates.
Authors of publication	Soares, Maria I. L.; Gomes, Clara S. B.; Oliveira, M Conceição; Marçalo, Joaquim; Pinho E Melo, Teresa M V D
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	44
Pages of publication	9711 - 9722
a	10.646 ± 0.002 Å
b	11.634 ± 0.003 Å
c	12.087 ± 0.003 Å
α	101.823 ± 0.013°
β	109.747 ± 0.01°
γ	91.715 ± 0.013°
Cell volume	1371.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.125
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
271212 (current)	2021-12-07	cif/ Updating files of 7158348, 7158349 Original log message: Adding full bibliography for 7158348--7158349.cif.	7158348.cif
270140	2021-10-29	cif/ Adding structures of 7158348, 7158349 via cif-deposit CGI script.	7158348.cif