(<i>S</i>)-Methyl 2-(2-iodobenzamido)propionate
Koposov, Alexey Y.; Nemykin, Victor N.; Zhdankin, Victor V.; Acta Crystallographica Section E 63 (2007) o4461–o4461; doi:10.1107/S160053680705266X

data_2216185
_publ_section_title
;
 (<i>S</i>)-Methyl 2-(2-iodobenzamido)propionate
;
_journal_coeditor_code           ZL2072
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4461
_journal_page_last               o4461
_journal_paper_doi               10.1107/S160053680705266X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H12 I1 N1 O3'
_chemical_formula_moiety         'C11 H12 I1 N1 O3'
_chemical_formula_sum            'C11 H12 I N O3'
_chemical_formula_weight         333.13
_chemical_name_systematic
;
(S)-Methyl 2-(2-iodobenzamido)propionate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.990(3)
_cell_length_b                   12.120(4)
_cell_length_c                   21.176(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1280.7(11)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_collection       'AFC-7R Software (Rigaku, 1997)'
_computing_data_reduction        'TEXSAN  (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and CRYSTALS (Betteridge <i>et al.</i>,
2003)
;
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        27.493
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.554
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Azimuthal absorption correction (North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
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_refine_diff_density_max         0.32
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_refine_ls_abs_structure_details 'Flack (1983), with 408 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
p = P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^
Method = SHELXL97 (Sheldrick, 1997)
W = 1/[Sigma^2^(F*)+(P(1)p)^2^+P(2)p ]
P(i) are:
0.519E-01 2.03 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2721
_reflns_number_total             2940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        1280.7(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C11 H12 I1 N1 O3'
_cod_database_code               2216185
_cod_database_fobs_code          2216185