Racemic and chiral 1-[<i>N</i>-(chloroacetyl)carbamoylamino]-2,3-dihydro-1<i>H</i>-inden-2-yl chloroacetate
Eishima, Makoto; Ohba, Shigeru; Suzuki, Masumi; Nagasawa, Chiaki; Sugai, Takeshi; Acta Crystallographica Section C 56 (2000) 1391–1393; doi:10.1107/S010827010001129X

data_2011517
_publ_section_title
;
 Racemic and chiral
 1-[<i>N</i>-(chloroacetyl)carbamoylamino]-2,3-dihydro-1<i>H</i>-inden-2-yl
 chloroacetate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1391
_journal_page_last               1393
_journal_paper_doi               10.1107/S010827010001129X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H14 Cl2 N2 O4'
_chemical_formula_sum            'C14 H14 Cl2 N2 O4'
_chemical_formula_weight         345.18
_chemical_melting_point          392
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.079(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.409(2)
_cell_length_b                   4.595(2)
_cell_length_c                   15.6670(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      10.4
_cell_volume                     793.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2130
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .427
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .956
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .01
_refine_diff_density_max         .24
_refine_diff_density_min         -.24
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .97
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2031
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0468P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .126
_reflns_number_gt                831
_reflns_number_total             2031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1022.cif
_cod_data_source_block           II
_cod_original_cell_volume        793.1(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011517
_cod_database_fobs_code          2011517