(1'<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>)-Ethyl 2-hydroxy-4-methyl-3-(1'-phenylethylcarbamoyl)hexanoate
Larionov, Oleg I.; Meijere, Armin de; Yufit, Dmitry S.; Howard, Judith A. K.; Acta Crystallographica Section E 60 (2004) o681–o683; doi:10.1107/S1600536804006737

data_2203416
_publ_section_title
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 (1'<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>)-Ethyl
 2-hydroxy-4-methyl-3-(1'-phenylethylcarbamoyl)hexanoate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o681
_journal_page_last               o683
_journal_paper_doi               10.1107/S1600536804006737
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H27 N O4'
_chemical_formula_moiety         'C18 H27 N O4'
_chemical_formula_sum            'C18 H27 N O4'
_chemical_formula_weight         321.41
_chemical_melting_point          110.2(3)
_chemical_name_systematic
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(1'S,2R,3S,4S)-Ethyl 2-hydroxy-4-methyl-3-(1'-phenylethylcarbamoyl)hexanoate
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   5.047300(10)
_cell_length_b                   25.1504(5)
_cell_length_c                   41.4912(9)
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.45
_cell_volume                     5266.96(16)
_computing_cell_refinement       'SAINT (Bruker, 1998-2000)'
_computing_data_collection       'SMART (Bruker, 1998-2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998-2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            44787
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+2.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                6485
_reflns_number_total             7254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6287.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '110-110.5' was changed to '110.2(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '110-110.5' was changed to '110.2(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5266.96(19)
_cod_database_code               2203416
_cod_database_fobs_code          2203416