Conformational analysis of a model synthetic prodiginine.
García-Valverde, María; Alfonso, Ignacio; Quiñonero, David; Quesada, Roberto; The Journal of organic chemistry 77 (2012) 6538–6544; doi:10.1021/jo301008c

data_4029444
_publ_section_title
;
 Conformational analysis of a model synthetic prodiginine.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6538
_journal_page_last               6544
_journal_paper_doi               10.1021/jo301008c
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C19 H25 N3 O4 S'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                83.838(2)
_cell_angle_beta                 86.955(2)
_cell_angle_gamma                89.422(2)
_cell_formula_units_Z            4
_cell_length_a                   9.5644(9)
_cell_length_b                   10.5005(10)
_cell_length_c                   19.7780(19)
_cell_measurement_reflns_used    2461
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.31
_cell_volume                     1972.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                4061
_reflns_number_total             6936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo301008c_si_003.cif
_cod_data_source_block           c:\resolucion\da8-h\datosm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029444
_cod_duplicate_entry 4027351