2-(1,3-Benzoxazol-2-yl)-3-(5-diethylamino-2-furyl)propenenitrile
Ján Lokaj; Viktor Kettmann; Jarmila Štetinová; Rudolf Kada; Viktor Vrábel; Acta Crystallographica Section C 53 (1997) 1358–1359; doi:10.1107/S0108270197005337

data_2006535
_publ_section_title
;
 2-(1,3-Benzoxazol-2-yl)-3-(5-diethylamino-2-furyl)propenenitrile
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1358
_journal_page_last               1359
_journal_paper_doi               10.1107/S0108270197005337
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C18 H17 N3 O2'
_chemical_formula_sum            'C18 H17 N3 O2'
_chemical_formula_weight         307.35
_chemical_melting_point          317
_chemical_name_systematic
;
 2-(2-Benzoxazolyl)-3-(5-diethylamino-2-furyl)propenenitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5270(10)
_cell_length_b                   17.257(3)
_cell_length_c                   13.990(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      13
_cell_volume                     1572.7(5)
_computing_cell_refinement       'Syntex P2~1~ diffractometer software'
_computing_data_collection
'Syntex P2~1~ diffractometer software (Reference, 19XX)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3757
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      1.300(10)
_exptl_crystal_density_method    'flotation in bromoform/cyclohexane '
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.004(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.901
_refine_ls_goodness_of_fit_obs   1.309
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_obs          .0629
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2109
_refine_ls_wR_factor_obs         .1404
_reflns_number_observed          1155
_reflns_number_total             3457
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            sk1099.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2006535