#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000365.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000365 loop_ _publ_author_name 'Giordano, F.' _publ_section_title ; Structure of methyl 3-benzyl-5-phenyl-3H-1,2,4-dioxazole-3-carboxylate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2172 _journal_page_last 2174 _journal_paper_doi 10.1107/S0108270192003871 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C17 H15 N O4' _chemical_formula_weight 297.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 97.790(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 26.157(5) _cell_length_b 5.9790(10) _cell_length_c 19.492(3) _cell_volume 3020.3(9) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.736 _exptl_crystal_density_diffrn 1.31 _exptl_crystal_F_000 1248 _cod_data_source_file ge0306.cif _cod_data_source_block ge0306a _cod_original_cell_volume 3020.0(10) _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C17 H15 N1 O4' _cod_database_code 2000365 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .04280(10) .5042(4) .32700(10) O(2) .08140(10) .3919(4) .29130(10) O(3) .14940(10) -.0258(6) .39970(10) O(4) .16510(10) .3377(6) .3891(2) N .04640(10) .1494(5) .3655(2) C(1) .02410(10) .3394(5) .3641(2) C(2) .08910(10) .1750(6) .3248(2) C(3) -.01900(10) .4042(5) .4002(2) C(4) -.03420(10) .2537(6) .4480(2) C(5) -.0747(2) .3125(7) .4840(2) C(6) -.0996(2) .5149(7) .4724(2) C(7) -.0845(2) .6586(7) .4243(2) C(8) -.0440(2) .6058(6) .3881(2) C(9) .08840(10) -.0040(6) .2690(2) C(10) .13540(10) -.0028(5) .2310(2) C(11) .14420(10) .1740(6) .1883(2) C(12) .1866(2) .1682(7) .1522(2) C(13) .2194(2) -.0123(7) .1581(2) C(14) .2110(2) -.1882(7) .2009(2) C(15) .1687(2) -.1842(6) .2373(2) C(16) .13900(10) .1794(7) .3743(2) C(17) .1958(2) -.0571(9) .4464(3) H(1) -.016 .116 .457 H(2) -.086 .210 .517 H(3) -.128 .551 .497 H(4) -.102 .801 .416 H(5) -.033 .710 .356 H(6) .058 .016 .237 H(7) .087 -.147 .291 H(8) .121 .297 .183 H(9) .193 .288 .123 H(10) .249 -.017 .134 H(11) .234 -.313 .206 H(12) .163 -.306 .269 H(13) .201 -.200 .464 H(14) .226 -.008 .426 H(15) .196 .046 .488 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(1) O(1) O(2) 104.1 O(1) O(2) C(2) 104.9 O(2) C(2) N 105.6 C(2) N C(1) 106.0 N C(1) O(1) 117.5 C(3) C(1) O(1) 115.1 C(3) C(1) N 127.4 O(2) C(2) C(9) 108.5 O(2) C(2) C(16) 109.0 N C(2) C(16) 108.2 C(9) C(2) C(16) 113.1 N C(2) C(9) 112.2 C(2) C(9) C(10) 114.3 C(2) C(16) O(3) 109.5 C(2) C(16) O(4) 126.1 O(3) C(16) O(4) 124.4 C(16) O(3) C(17) 118.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) O(2) 1.464 O(1) C(1) 1.352 O(2) C(2) 1.454 N C(1) 1.276 N C(2) 1.462 C(1) C(3) 1.458 C(3) C(4) 1.392 C(4) C(5) 1.392 C(5) C(6) 1.379 C(6) C(7) 1.369 C(7) C(8) 1.387 C(8) C(3) 1.376 C(2) C(9) 1.524 C(9) C(10) 1.520 C(10) C(11) 1.384 C(11) C(12) 1.392 C(12) C(13) 1.373 C(13) C(14) 1.378 C(14) C(15) 1.394 C(15) C(10) 1.385 C(2) C(16) 1.516 C(16) O(3) 1.337 C(16) O(4) 1.179 O(3) C(17) 1.427