Crystallography Open Database

Information card for entry 7219552

7219551 << 7219552 >> 7219553

Preview

Coordinates	7219552.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5,11b-Trimethyl-5-(4-methylpent-3-en-1-yl)-10-nitro-3- phenyl-3,5a,6,11b-tetrahydro-5H-chromeno[4',3':4,5]pyrano [2,3-c]pyrazole
Formula	C28 H31 N3 O4
Calculated formula	C28 H31 N3 O4
SMILES	O=N(=O)c1ccc2OC[C@@H]3[C@@](Oc4n(nc(c4[C@@]3(c2c1)C)C)c1ccccc1)(C)CCC=C(C)C.O=N(=O)c1ccc2OC[C@H]3[C@](Oc4n(nc(c4[C@]3(c2c1)C)C)c1ccccc1)(C)CCC=C(C)C
Title of publication	A domino synthetic approach for some new, angular pyrazol‒ and isoxazol‒heterocycles using [DBU][Ac] as an effective reaction medium
Authors of publication	Sutariya, Tushar R.; Labana, Balvantsingh M.; Parmar, Bhagyashri D.; PARMAR, NARSIDAS JERAMDAS; Kant, Rajani; Gupta, Vivek
Journal of publication	RSC Adv.
Year of publication	2015
a	10.0801 ± 0.0007 Å
b	15.4384 ± 0.0013 Å
c	15.7805 ± 0.0013 Å
α	90°
β	95.78 ± 0.007°
γ	90°
Cell volume	2443.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1127
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219552.cif
131824	2015-02-13	cif/ Adding structures of 7219551, 7219552, 7219553, 7219554 via cif-deposit CGI script.	7219552.cif