Polar crystal of vanillylformamide through replacement of the alkene by an isosteric formamide group
Baillargeon, Pierre; Rahem, Tarik; Amigo, Carl; Fortin, Daniel; Dory, Yves L.; IUCrData 3 (2018) x181630–; doi:10.1107/S2414314618016309

data_1550336
_publ_section_title
;
 Polar crystal of vanillylformamide through replacement of the alkene by
 an isosteric formamide group
;
_journal_coeditor_code           FY2132
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x181630
_journal_paper_doi               10.1107/S2414314618016309
_journal_volume                  3
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C9 H11 N1 O3'
_chemical_formula_sum            'C9 H11 N O3'
_chemical_formula_weight         181.19
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.618(2)
_cell_angle_beta                 107.044(2)
_cell_angle_gamma                95.658(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8011(2)
_cell_length_b                   6.5522(3)
_cell_length_c                   7.5052(3)
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.68
_cell_measurement_theta_min      6.2
_cell_volume                     223.575(17)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
Ortep for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2016/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEXII CCD'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2726
_diffrn_reflns_theta_full        69.823
_diffrn_reflns_theta_max         69.823
_diffrn_reflns_theta_min         6.196
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1206
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                1139
_reflns_number_total             1206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fy2132sup1.cif
_cod_data_source_block           II
_cod_database_code               1550336
_cod_database_fobs_code          1550336
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.909