Crystallography Open Database

Information card for entry 7219553

7219552 << 7219553 >> 7219554

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Coordinates	7219553.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10-Chloro-5,5,11b-trimethyl-1-phenyl-5,5a,6, 11b-tetrahydrochromeno[4',3':4,5]pyrano[3,2-d]isoxazole
Formula	C22 H20 Cl N O3
Calculated formula	C22 H20 Cl N O3
SMILES	Clc1cc2[C@]3([C@H](C(Oc4onc(c5ccccc5)c34)(C)C)COc2cc1)C.Clc1cc2[C@@]3([C@@H](C(Oc4onc(c5ccccc5)c34)(C)C)COc2cc1)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	9.0838 ± 0.0007 Å
b	9.2619 ± 0.0009 Å
c	11.2639 ± 0.0007 Å
α	98.859 ± 0.007°
β	93.035 ± 0.006°
γ	96.981 ± 0.007°
Cell volume	926.94 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7219553.cif
131824	2015-02-13	cif/ Adding structures of 7219551, 7219552, 7219553, 7219554 via cif-deposit CGI script.	7219553.cif