Methyl 5-[<i>N</i>-(2-methoxycarbonyl-1-methylvinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate monohydrate
Sun, Feng-Xia; Yu, Yi-Feng; Wang, Shuai; Xing, Cui-Juan; Acta Crystallographica Section E 62 (2006) o5379–o5380; doi:10.1107/S1600536806045284

data_2211659
_publ_section_title
;Methyl
 5-[<i>N</i>-(2-methoxycarbonyl-1-methylvinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
 monohydrate
;
_journal_coeditor_code           WN2080
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5379
_journal_page_last               o5380
_journal_paper_doi               10.1107/S1600536806045284
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H25 N3 O8'
_chemical_formula_moiety         'C21 H25 N3 O8'
_chemical_formula_sum            'C21 H25 N3 O8'
_chemical_formula_weight         447.44
_chemical_melting_point          .393E-305
_chemical_name_common
;
5-(2-Methoxycarbonyl-1-methyl-vinylcarbamoyl)
-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-
dihydropyridine-3-carboxylic acid
methyl ester water solvate
;
_chemical_name_systematic
;
Methyl 5-[N-(2-methoxycarbonyl-1-methylvinyl)carbamoyl]-2,6-dimethyl-
4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.238(10)
_cell_angle_beta                 91.757(10)
_cell_angle_gamma                108.391(9)
_cell_formula_units_Z            2
_cell_length_a                   7.872(5)
_cell_length_b                   11.800(7)
_cell_length_c                   12.277(7)
_cell_measurement_reflns_used    1645
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.44
_cell_volume                     1081.5(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5562
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2355
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2080.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1081.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2211659
_cod_database_fobs_code          2211659