7-Acetoxy-4-(1-chloroethyl)coumarin
Errington, William; Parmar, Virinder S.; Singh, Amarjit; Singh, Ishwar; Acta Crystallographica Section E 57 (2001) o939–o940; doi:10.1107/S1600536801014799

data_2200799
_publ_section_title
;
 7-Acetoxy-4-(1-chloroethyl)coumarin
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o939
_journal_page_last               o940
_journal_paper_doi               10.1107/S1600536801014799
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H11 Cl O4'
_chemical_formula_moiety         'C13 H11 Cl O4'
_chemical_formula_sum            'C13 H11 Cl O4'
_chemical_formula_weight         266.67
_chemical_name_systematic
;
4-(1-Chloroethyl)coumarin-7-yl acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.450(4)
_cell_angle_beta                 94.291(4)
_cell_angle_gamma                97.184(4)
_cell_formula_units_Z            2
_cell_length_a                   4.1204(6)
_cell_length_b                   10.7106(17)
_cell_length_c                   13.842(2)
_cell_measurement_reflns_used    1852
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.49
_cell_volume                     598.38(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0167
_diffrn_reflns_av_sigmaI/netI    .0419
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2931
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .322
_exptl_absorpt_correction_T_max  .9809
_exptl_absorpt_correction_T_min  .8819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .06
_refine_diff_density_max         .27
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .0574
_refine_ls_R_factor_gt           .0422
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1179
_reflns_number_gt                1570
_reflns_number_total             2010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6060.cif
_cod_data_source_block           I
_cod_original_cell_volume        598.39(16)
_cod_database_code               2200799