Crystal structure of diethyl 1-(cyclohexyl carbamoyl)-3-methyl-6-nitro- 1~H~-indene-1,2-dicarboxylate, C~23~H~28~N~2~O~7~
Zonouzi, A.; Rahmani, H.; Samareh Afsari, H.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 547–548; doi:

data_8101854
_publ_section_title
;
Crystal structure of diethyl 1-(cyclohexyl carbamoyl)-3-methyl-6-nitro-
1~H~-indene-1,2-dicarboxylate, C~23~H~28~N~2~O~7~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C23 H28 N2 O7'
_chemical_formula_weight         444.47
_chemical_name_systematic
; 
diethyl 1-(cyclohexyl carbamoyl)-3-methyl-6-nitro-1H-indene-1,2-dicarboxylate
;
_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                82.660(3)
_cell_angle_beta                 82.260(4)
_cell_angle_gamma                71.730(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2002(16)
_cell_length_b                   10.844(2)
_cell_length_c                   12.300(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1149.9(3)
_computing_cell_refinement       'CAD4 Enraf-Nonius (Enraf-Nonius, 1984)'
_computing_data_collection       'CAD4 Enraf-Nonius (Enraf-Nonius, 1984)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL PLUS ver. 5.0 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL PLUS ver. 5.0 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL PLUS ver. 5.0 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL PLUS ver. 5.0 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-5/3theta scans'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5318
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0001P)^2^+0.4889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3388
_reflns_number_total             4863
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1633.cff
_cod_data_source_block           zon4
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1149.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101854