Crystal structure of ethyl 3-(4-chlorophenyl)-5-[(<i>E</i>)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
Efimov, Ilya; Slepukhin, Pavel; Bakulev, Vasiliy; Acta Crystallographica Section E 71 (2015) o1028–; doi:10.1107/S2056989015023257

data_2241405
_publ_section_title
;
 Crystal structure of ethyl
 3-(4-chlorophenyl)-5-[(<i>E</i>)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
;
_journal_coeditor_code           HB7538
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1028
_journal_paper_doi               10.1107/S2056989015023257
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H17 Cl N2 O3'
_chemical_formula_moiety         'C16 H17 Cl N2 O3'
_chemical_formula_sum            'C16 H17 Cl N2 O3'
_chemical_formula_weight         320.77
_chemical_name_systematic
'Ethyl 3-(4-chlorophenyl)-5-[(<i>E</i>)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.369(11)
_cell_angle_beta                 105.501(9)
_cell_angle_gamma                109.001(13)
_cell_formula_units_Z            4
_cell_length_a                   11.5494(13)
_cell_length_b                   12.474(2)
_cell_length_c                   13.0430(13)
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.79
_cell_volume                     1615.8(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14310
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.96219
_exptl_absorpt_correction_T_min  0.06125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.185
_refine_ls_extinction_coef       0.0196(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXTL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2382
_reflns_number_total             6536
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb7538sup1.cif
_cod_data_source_block           I
_cod_database_code               2241405
_cod_database_fobs_code          2241405