3-Chloropropionamide
Sakamoto, Jun; Nakagawa, Takashi; Kanehisa, Nobuko; Kai, Yasushi; Katsura, Masahiro; Acta Crystallographica Section C 56 (2000) e413–e413; doi:10.1107/S0108270100011112

data_2011356
_publ_section_title
;
 3-Chloropropionamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e413
_journal_page_last               e413
_journal_paper_doi               10.1107/S0108270100011112
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C3 H6 Cl N O'
_chemical_formula_sum            'C3 H6 Cl N O'
_chemical_formula_weight         107.54
_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
_cell_angle_beta                 105.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.880(2)
_cell_length_b                   8.201(3)
_cell_length_c                   9.298(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     505.3(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1990)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .007
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1306
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .609
_exptl_absorpt_correction_T_max  .913
_exptl_absorpt_correction_T_min  .882
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .22
_refine_diff_density_min         -.20
_refine_ls_extinction_coef       .010(10)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   .960
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     80
_refine_ls_number_reflns         849
_refine_ls_R_factor_gt           .0354
_refine_ls_shift/su_max          .0065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/{\s^2^(Fo^2^) + [0.08600(Max(Fo^2^,0) + 2Fc^2^)/3]^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1085
_reflns_number_gt                757
_reflns_number_total             1153
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            qa0373.cif
_cod_data_source_block           I
_cod_original_cell_volume        505.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011356
_cod_database_fobs_code          2011356