Crystal Structure of 7-(Diethylamino)-3-(oxazol-5-yl)coumarin
KUBO, Kanji; MATSUMOTO, Taisuke; TAKECHI, Haruko; X-ray Structure Analysis Online 30 (2014) 21–; doi:10.2116/xraystruct.30.21

data_1551651
_publ_section_title
;
 Crystal Structure of 7-(Diethylamino)-3-(oxazol-5-yl)coumarin
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              21
_journal_paper_doi               10.2116/xraystruct.30.21
_journal_volume                  30
_journal_year                    2014
_chemical_formula_moiety         'C16 H16 N2 O3 '
_chemical_formula_sum            'C16 H16 N2 O3'
_chemical_formula_weight         284.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.510(3)
_cell_angle_beta                 93.332(2)
_cell_angle_gamma                111.009(3)
_cell_formula_units_Z            2
_cell_length_a                   7.431(2)
_cell_length_b                   9.090(3)
_cell_length_c                   11.252(3)
_cell_measurement_reflns_used    1818
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     673.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
'  CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_molecular_graphics
'  ORTEPIII (Burnett & Johnson, 1996) and MERCURY 3.3 (Bruno et al., 2002)'
_computing_publication_material  'CrystalStructure 3.8 (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8251
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3066
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2636
_reflns_number_total             3066
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            30_21_1.txt
_cod_data_source_block           1
_cod_original_formula_sum        'C16 H16 N2 O3 '
_cod_database_code               1551651