Crystal structure of diethyl 2-(4-methoxyphenyl)-1-phenyl-1,2-dihydropyridine-3,5-dicarboxylate, C24H25NO5
Tan, Hong-Bo; Meng, Jiang-Ping; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 257–258; doi:10.1515/ncrs-2018-0297

data_8105610
_publ_section_title
;
 Crystal structure of diethyl
 2-(4-methoxyphenyl)-1-phenyl-1,2-dihydropyridine-3,5-dicarboxylate,
 C24H25NO5
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              257
_journal_page_last               258
_journal_paper_doi               10.1515/ncrs-2018-0297
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C24 H25 N O5'
_chemical_formula_sum            'C24 H25 N O5'
_chemical_formula_weight         407.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.836(8)
_cell_angle_beta                 87.564(8)
_cell_angle_gamma                66.951(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2625(8)
_cell_length_b                   10.5974(10)
_cell_length_c                   11.7431(11)
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    107.5
_cell_measurement_theta_max      29.1201
_cell_measurement_theta_min      3.2582
_cell_volume                     1035.83(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      107.5
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -26.00    1.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -      -16.0609   37.0000   90.0000 27

  2 omega  -44.00  -18.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -       21.2171  -77.0000 -180.0000 26

  3 omega   -5.00   91.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -       21.2171   77.0000 -160.0000 96

  4 omega    3.00   45.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -       21.2171  -37.0000   60.0000 42

  5 omega   -6.00   45.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -       21.2171  -37.0000 -150.0000 51

  6 omega   -9.00   46.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -       21.2171  -77.0000  -60.0000 55

  7 omega   -9.00   85.00   1.0000    2.1200
omega____ theta____ kappa____ phi______ frames
    -       21.2171   77.0000   60.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0229509000
_diffrn_orient_matrix_UB_12      0.0333008000
_diffrn_orient_matrix_UB_13      0.0380995000
_diffrn_orient_matrix_UB_21      -0.0446190000
_diffrn_orient_matrix_UB_22      0.0664760000
_diffrn_orient_matrix_UB_23      -0.0353416000
_diffrn_orient_matrix_UB_31      -0.0665211000
_diffrn_orient_matrix_UB_32      0.0034020000
_diffrn_orient_matrix_UB_33      0.0334202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7397
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0391P)^2^+0.2502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3395
_reflns_number_total             4069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2018-0297_suppl.cif
_cod_data_source_block           exp_4557
_cod_original_cell_volume        1035.83(17)
_cod_database_code               8105610
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32