(2<i>RS</i>,5<i>SR</i>,6<i>SR</i>)-Methyl 4-{<i>cis</i>-2-[3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)phenoxymethyl]-6-hydroxy-3-phenylmorpholino}benzenesulfinate
Charlier, Caroline; Delayen, Aurelie; Norberg, Bernadette; Hénichart, Jean-Pierre; Wouters, Johan; Acta Crystallographica Section C 62 (2006) o92–o94; doi:10.1107/S0108270106001065

data_2014379
_publ_section_title
;(2<i>RS</i>,5<i>SR</i>,6<i>SR</i>)-Methyl
 4-{<i>cis</i>-2-[3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)phenoxymethyl]-6-hydroxy-3-phenylmorpholino}benzenesulfinate
;
_journal_coeditor_code           SF1022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o92
_journal_page_last               o94
_journal_paper_doi               10.1107/S0108270106001065
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H34 F N O7 S'
_chemical_formula_moiety         'C30 H34 F N O7 S'
_chemical_formula_sum            'C30 H34 F N O7 S'
_chemical_formula_weight         571.64
_chemical_name_systematic
;
Methyl 4-{cis-2-[3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-
4-yl)phenoxymethyl]-6-hydroxy-3-phenylmorpholino}benzenesulfinate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.479(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.151(3)
_cell_length_b                   21.430(4)
_cell_length_c                   18.274(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      20.0
_cell_volume                     2787.6(14)
_computing_cell_refinement       'CAD-4 MACH3'
_computing_data_collection       'CAD-4 MACH3 (Nonius, 2000)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6196
_diffrn_reflns_theta_full        75.18
_diffrn_reflns_theta_max         75.18
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0848P)^2^+2.272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                4215
_reflns_number_total             5730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf1022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014379
_cod_database_fobs_code          2014379