(<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic acid monohydrate
Flores, Alex Fabiani Claro; de Vicenti, Juliano Rosa; Pizzuti, Lucas; Campos, Patrick Teixeira; Acta Crystallographica Section E 70 (2014) o169–o170; doi:10.1107/S1600536814000154

data_2238980
_publ_section_title
;
 (<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic
 acid monohydrate
;
_journal_coeditor_code           PK2509
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o169
_journal_page_last               o170
_journal_paper_doi               10.1107/S1600536814000154
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H18 Cl3 N O5, H2 O'
_chemical_formula_moiety         'C17 H18 Cl3 N O5, H2 O'
_chemical_formula_sum            'C17 H20 Cl3 N O6'
_chemical_formula_weight         440.69
_chemical_melting_point          393
_chemical_name_common            'enaminone propanoic acid'
_chemical_name_systematic
'(<i>S</i>,<i>Z</i>)-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-yl)amino]propanoic acid monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                87.720(19)
_cell_angle_beta                 85.696(17)
_cell_angle_gamma                85.649(17)
_cell_formula_units_Z            1
_cell_length_a                   5.6684(16)
_cell_length_b                   8.601(3)
_cell_length_c                   10.336(3)
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.513
_cell_measurement_theta_min      3.039
_cell_volume                     500.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.742
_diffrn_reflns_theta_min         2.376
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.880962
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(XPREP; Bruker, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       blade
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.980
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.323
_refine_ls_abs_structure_details
;
Flack parameter determined using 1984 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                4784
_reflns_number_total             6020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2509sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        500.8(2)
_cod_database_code               2238980
_cod_database_fobs_code          2238980
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              69725
_shelx_res_checksum              59829
_shelxl_version_number           .2013