Crystallography Open Database

Information card for entry 1546725

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Coordinates	1546725.cif
Structure factors	1546725.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl (6<i>R</i>,6a<i>R</i>,12b<i>R</i>*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a-carboxylate
Formula	C25 H24 N2 O6
Calculated formula	C25 H24 N2 O6
SMILES	O1C2N(C(=O)N(C(=O)C=2[C@@H]2[C@]([C@H]1c1ccccc1C)(COc1c2cccc1)C(=O)OC)C)C.O1C2N(C(=O)N(C(=O)C=2[C@H]2[C@@]([C@@H]1c1ccccc1C)(COc1c2cccc1)C(=O)OC)C)C
Title of publication	Methyl (6<i>R</i>,6a<i>R</i>,12b<i>R</i>*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a-carboxylate
Authors of publication	Gomathi, S.; Dravida Thendral, Era; Sivakumar, G.; Sabari, V.; Usha, G.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	x170812
a	9.4087 ± 0.0005 Å
b	15.5422 ± 0.0007 Å
c	14.6143 ± 0.0007 Å
α	90°
β	91.077 ± 0.001°
γ	90°
Cell volume	2136.7 ± 0.18 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199321 (current)	2017-07-25	cif/ hkl/ Adding structures of 1546725 via cif-deposit CGI script.	1546725.cif 1546725.hkl