Crystallography Open Database

Information card for entry 7127499

Preview

Coordinates	7127499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 N O4
Calculated formula	C37 H33 N O4
SMILES	O1C(=Cc2c([C@H]1[C@@H](C(=C1\c3c(N(C1=O)C(=O)OC(C)(C)C)cccc3)\c1ccccc1)C)cccc2)c1ccccc1.O1C(=Cc2c([C@@H]1[C@H](C(=C1\c3c(N(C1=O)C(=O)OC(C)(C)C)cccc3)\c1ccccc1)C)cccc2)c1ccccc1
Title of publication	A silver-catalyzed stereoselective domino cycloisomerization-vinylogous aldol reaction of <i>ortho</i>-alkynylbenzaldehydes with 3-alkylidene oxindoles: an entry to functionalized isochromenes.
Authors of publication	Kumar, Krishna; Singh, Bhuvnesh; Singh, Ravi P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	96
Pages of publication	15153 - 15156
a	15.1432 ± 0.0006 Å
b	12.4911 ± 0.0005 Å
c	16.2178 ± 0.0006 Å
α	90°
β	104.238 ± 0.001°
γ	90°
Cell volume	2973.4 ± 0.2 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 2 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	0.1402
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
259662 (current)	2020-12-09	cif/ Adding structures of 7127498, 7127499 via cif-deposit CGI script.	7127499.cif