<i>N</i>-[(2<i>S</i>)-4-Chloro-2-(<small>L</small>-menthyloxy)-5-oxo-2,5-dihydro-3-furyl]-<small>L</small>-alanine
Li, Zhao-yang; Song, Xiu-mei; Wang, Zhao-yang; Yang, Kai; Acta Crystallographica Section E 65 (2009) o1030–; doi:10.1107/S1600536809012720

data_2221591
_publ_section_title
<i>N</i>-[(2<i>S</i>)-4-Chloro-2-(<small>L</small>-menthyloxy)-5-oxo-2,5-dihydro-3-furyl]-<small>L</small>-alanine
_journal_coeditor_code           BQ2134
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1030
_journal_paper_doi               10.1107/S1600536809012720
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H26 Cl N O5'
_chemical_formula_sum            'C17 H26 Cl N O5'
_chemical_formula_weight         359.84
_chemical_name_systematic
;
<i>N</i>-[(2<i>S</i>)-4-Chloro-2-(L-menthyloxy)-5-oxo-
2,5-dihydro-3-furyl]-L-alanine
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2481(15)
_cell_length_b                   19.642(2)
_cell_length_c                   9.0668(11)
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.25
_cell_volume                     2003.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       ' \w scan'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.7609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.336
_refine_ls_abs_structure_details 'Flack (1983), 1499 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0567P)^2^+0.3483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                2879
_reflns_number_total             3534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bq2134.cif
_cod_data_source_block           I
_cod_original_cell_volume        2003.1(4)
_cod_database_code               2221591
_cod_database_fobs_code          2221591