(2<i>S</i>*,3<i>R</i>*,4<i>S</i>*,5<i>R</i>*)-3-(<i>S</i>*-1-Benzyloxyethyl)-4-methyl-4-nitro-5-phenylproline methyl ester
Linden, Anthony; Ayerbe, Mirari; Arrieta, Ana; Zubia, Aizpea; Vivanco, Silvia; Erquicia, Edurne; Aldaba, Eneko; Cossío, Fernando P.; Lecea, Begoña; Acta Crystallographica Section E 57 (2001) o1123–o1125; doi:10.1107/S1600536801018104

data_2200622
_publ_section_title
;(2<i>S</i>*,3<i>R</i>*,4<i>S</i>*,5<i>R</i>*)-3-(<i>S</i>*-1-Benzyloxyethyl)-4-methyl-4-nitro-5-phenylproline
 methyl ester
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1123
_journal_page_last               o1125
_journal_paper_doi               10.1107/S1600536801018104
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C22 H26 N2 O5'
_chemical_formula_moiety         'C22 H26 N2 O5'
_chemical_formula_sum            'C22 H26 N2 O5'
_chemical_formula_weight         398.45
_chemical_melting_point          454
_chemical_name_systematic
;
(2S*, 3R*, 4S*, 5R*)-3-(S*-1-benzyloxyethyl)-4-methyl-4-nitro-5-
phenylproline methyl ester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.802(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.245(2)
_cell_length_b                   8.4082(17)
_cell_length_c                   26.6330(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      17.0
_cell_volume                     2063.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0197
_diffrn_reflns_av_sigmaI/netI    .0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5348
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .0912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .22
_refine_diff_density_max         .272
_refine_diff_density_min         -.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          .1019
_refine_ls_R_factor_gt           .0494
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4415P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1422
_reflns_number_gt                2920
_reflns_number_total             4719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6119.cif
_cod_data_source_block           I
_cod_original_cell_volume        2063.1(6)
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200622
_cod_database_fobs_code          2200622